N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide

C30H32ClN11O — CID 176946727

IUPACN-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide
SMILESCC1=Cc2[nH]ncc2C(c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C(=O)N(N)/C=C(\N)C#N)C4)c2C)C1Cl
InChIInChI=1S/C30H32ClN11O/c1-16-6-23-22(12-35-37-23)26(27(16)31)25-17(2)42(38-28(25)18-4-5-24-19(7-18)11-36-39(24)3)21-8-30(9-21)14-40(15-30)29(43)41(34)13-20(33)10-32/h4-7,11-13,21,26-27H,8-9,14-15,33-34H2,1-3H3,(H,35,37)/b20-13-
InChIKeyFHSXCTRMGIDUOU-MOSHPQCFSA-N
MW598.12 g/mol
LogP3.88
Rot. Bonds4

About N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide

N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide (PubChem CID 176946727) has the molecular formula C30H32ClN11O and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide.

Molecular Properties

Compound NameN-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide
PubChem CID176946727
Molecular FormulaC30H32ClN11O
Molecular Weight598.12 g/mol
Exact Mass597.25
IUPAC NameN-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide
SMILESCC1=Cc2[nH]ncc2C(c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C(=O)N(N)/C=C(\N)C#N)C4)c2C)C1Cl
InChIInChI=1S/C30H32ClN11O/c1-16-6-23-22(12-35-37-23)26(27(16)31)25-17(2)42(38-28(25)18-4-5-24-19(7-18)11-36-39(24)3)21-8-30(9-21)14-40(15-30)29(43)41(34)13-20(33)10-32/h4-7,11-13,21,26-27H,8-9,14-15,33-34H2,1-3H3,(H,35,37)/b20-13-
InChIKeyFHSXCTRMGIDUOU-MOSHPQCFSA-N
XLogP3.88
TPSA163.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.12
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide?
The IUPAC name of N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide (CID 176946727) is N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide.
What is the SMILES notation for N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide?
The canonical SMILES for N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide is CC1=Cc2[nH]ncc2C(c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C(=O)N(N)/C=C(\N)C#N)C4)c2C)C1Cl.
What is the InChIKey of N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide?
The InChIKey is FHSXCTRMGIDUOU-MOSHPQCFSA-N. The full InChI is InChI=1S/C30H32ClN11O/c1-16-6-23-22(12-35-37-23)26(27(16)31)25-17(2)42(38-28(25)18-4-5-24-19(7-18)11-36-39(24)3)21-8-30(9-21)14-40(15-30)29(43)41(34)13-20(33)10-32/h4-7,11-13,21,26-27H,8-9,14-15,33-34H2,1-3H3,(H,35,37)/b20-13-.
What are the key properties of N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide?
N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide has a molecular weight of 598.12 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide is sourced from PubChem (CID 176946727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).