4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C91H112ClN21O5 — CID 167549358

About 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167549358) has the molecular formula C91H112ClN21O5 and a molecular weight of 1615.49 g/mol. Its IUPAC name is 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 167549358
• Molecular Formula: C91H112ClN21O5
• Molecular Weight: 1615.49 g/mol
• Exact Mass: 1613.88
• IUPAC Name: 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: C=CCC(C)c1cc(-c2c(N)cnn2C)ccn1.C=CCC(C)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C)ccn1.C=CCC(C)c1cc(-c2c([N+](=O)[O-])cnn2C)ccn1.C=CCC(C)c1cc(Cl)ccn1.CC1C/C=C/[C@@H](C)C(=O)Nc2cnn(C)c2-c2ccnc1c2.CC1CCC[C@@H](C)C(=O)Nc2cnn(C)c2-c2ccnc1c2
• InChI: InChI=1S/C19H24N4O.C17H22N4O.C17H20N4O.C14H16N4O2.C14H18N4.C10H12ClN/c1-6-8-14(4)16-11-15(9-10-20-16)18-17(12-21-23(18)5)22-19(24)13(3)7-2;2*1-11-5-4-6-12(2)17(22)20-15-10-19-21(3)16(15)13-7-8-18-14(11)9-13;1-4-5-10(2)12-8-11(6-7-15-12)14-13(18(19)20)9-16-17(14)3;1-4-5-10(2)13-8-11(6-7-16-13)14-12(15)9-17-18(14)3;1-3-4-8(2)10-7-9(11)5-6-12-10/h6-7,9-14H,1-2,8H2,3-5H3,(H,22,24);7-12H,4-6H2,1-3H3,(H,20,22);4,6-12H,5H2,1-3H3,(H,20,22);4,6-10H,1,5H2,2-3H3;4,6-10H,1,5,15H2,2-3H3;3,5-8H,1,4H2,2H3/b;;6-4+;;;/t13-,14?;2*11?,12-;;;/m111.../s1
• InChIKey: CFAMPVZWABURLW-NOACJZCWSA-N
• XLogP: 19.61
• TPSA: 322.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.49
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167549358) is 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C=CCC(C)c1cc(-c2c(N)cnn2C)ccn1.C=CCC(C)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C)ccn1.C=CCC(C)c1cc(-c2c([N+](=O)[O-])cnn2C)ccn1.C=CCC(C)c1cc(Cl)ccn1.CC1C/C=C/[C@@H](C)C(=O)Nc2cnn(C)c2-c2ccnc1c2.CC1CCC[C@@H](C)C(=O)Nc2cnn(C)c2-c2ccnc1c2.

What is the InChIKey of 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is CFAMPVZWABURLW-NOACJZCWSA-N. The full InChI is InChI=1S/C19H24N4O.C17H22N4O.C17H20N4O.C14H16N4O2.C14H18N4.C10H12ClN/c1-6-8-14(4)16-11-15(9-10-20-16)18-17(12-21-23(18)5)22-19(24)13(3)7-2;2*1-11-5-4-6-12(2)17(22)20-15-10-19-21(3)16(15)13-7-8-18-14(11)9-13;1-4-5-10(2)12-8-11(6-7-15-12)14-13(18(19)20)9-16-17(14)3;1-4-5-10(2)13-8-11(6-7-16-13)14-12(15)9-17-18(14)3;1-3-4-8(2)10-7-9(11)5-6-12-10/h6-7,9-14H,1-2,8H2,3-5H3,(H,22,24);7-12H,4-6H2,1-3H3,(H,20,22);4,6-12H,5H2,1-3H3,(H,20,22);4,6-10H,1,5H2,2-3H3;4,6-10H,1,5,15H2,2-3H3;3,5-8H,1,4H2,2H3/b;;6-4+;;;/t13-,14?;2*11?,12-;;;/m111.../s1.

What are the key properties of 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 1615.49 g/mol, XLogP of 19.61, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-pent-4-en-2-ylpyridine;(2R)-2-methyl-N-[1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-yl]but-3-enamide;4-(1-methyl-4-nitropyrazol-5-yl)-2-pent-4-en-2-ylpyridine;1-methyl-5-(2-pent-4-en-2-yl-4-pyridinyl)pyrazol-4-amine;(9R,10E)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-3,9,13-trimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 167549358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).