3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one

C20H23ClN6O — CID 98136550

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nc(C)c(Cl)c1C
InChIInChI=1S/C20H23ClN6O/c1-11-8-18-22-10-15-16-5-4-14(9-17(15)27(18)23-11)26(16)19(28)6-7-25-13(3)20(21)12(2)24-25/h8,10,14,16H,4-7,9H2,1-3H3/t14-,16-/m0/s1
InChIKeyHBTSUAYPBLTOOG-HOCLYGCPSA-N
MW398.90 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one (PubChem CID 98136550) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
PubChem CID98136550
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nc(C)c(Cl)c1C
InChIInChI=1S/C20H23ClN6O/c1-11-8-18-22-10-15-16-5-4-14(9-17(15)27(18)23-11)26(16)19(28)6-7-25-13(3)20(21)12(2)24-25/h8,10,14,16H,4-7,9H2,1-3H3/t14-,16-/m0/s1
InChIKeyHBTSUAYPBLTOOG-HOCLYGCPSA-N
XLogP3.18
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one (CID 98136550) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nc(C)c(Cl)c1C.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
The InChIKey is HBTSUAYPBLTOOG-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-11-8-18-22-10-15-16-5-4-14(9-17(15)27(18)23-11)26(16)19(28)6-7-25-13(3)20(21)12(2)24-25/h8,10,14,16H,4-7,9H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one has a molecular weight of 398.90 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]propan-1-one is sourced from PubChem (CID 98136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).