1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide

C17H20ClN5OS — CID 169145001

IUPAC1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2cnn(C3CC4(CNC4)C3)c2)c1
InChIInChI=1S/C17H20ClN5OS/c1-25-22-14-3-12(18)2-13(4-14)21-16(24)11-7-20-23(8-11)15-5-17(6-15)9-19-10-17/h2-4,7-8,15,19,22H,5-6,9-10H2,1H3,(H,21,24)
InChIKeyPRZVKEAUWLJCBM-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.40
Rot. Bonds5

About 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide

1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide (PubChem CID 169145001) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide
PubChem CID169145001
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2cnn(C3CC4(CNC4)C3)c2)c1
InChIInChI=1S/C17H20ClN5OS/c1-25-22-14-3-12(18)2-13(4-14)21-16(24)11-7-20-23(8-11)15-5-17(6-15)9-19-10-17/h2-4,7-8,15,19,22H,5-6,9-10H2,1H3,(H,21,24)
InChIKeyPRZVKEAUWLJCBM-UHFFFAOYSA-N
XLogP3.40
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide (CID 169145001) is 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide is CSNc1cc(Cl)cc(NC(=O)c2cnn(C3CC4(CNC4)C3)c2)c1.
What is the InChIKey of 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide?
The InChIKey is PRZVKEAUWLJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c1-25-22-14-3-12(18)2-13(4-14)21-16(24)11-7-20-23(8-11)15-5-17(6-15)9-19-10-17/h2-4,7-8,15,19,22H,5-6,9-10H2,1H3,(H,21,24).
What are the key properties of 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide?
1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide has a molecular weight of 377.90 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169145001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).