5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile

C27H24ClN7O — CID 156792197

IUPAC5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cncc(C#N)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C27H24ClN7O/c1-4-22(36)34-13-27(14-34)7-19(8-27)35-16(3)23(26(33-35)18-6-17(9-29)10-30-11-18)24-20-12-31-32-21(20)5-15(2)25(24)28/h4-6,10-12,19H,1,7-8,13-14H2,2-3H3,(H,31,32)
InChIKeyKWMHYYUMRIFRQS-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.98
Rot. Bonds4

About 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile

5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile (PubChem CID 156792197) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile
PubChem CID156792197
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC Name5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cncc(C#N)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C27H24ClN7O/c1-4-22(36)34-13-27(14-34)7-19(8-27)35-16(3)23(26(33-35)18-6-17(9-29)10-30-11-18)24-20-12-31-32-21(20)5-15(2)25(24)28/h4-6,10-12,19H,1,7-8,13-14H2,2-3H3,(H,31,32)
InChIKeyKWMHYYUMRIFRQS-UHFFFAOYSA-N
XLogP4.98
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile (CID 156792197) is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CC(n3nc(-c4cncc(C#N)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is KWMHYYUMRIFRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-4-22(36)34-13-27(14-34)7-19(8-27)35-16(3)23(26(33-35)18-6-17(9-29)10-30-11-18)24-20-12-31-32-21(20)5-15(2)25(24)28/h4-6,10-12,19H,1,7-8,13-14H2,2-3H3,(H,31,32).
What are the key properties of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile?
5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 497.99 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156792197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).