1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide

C17H21N5O3S — CID 89473269

IUPAC1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide
SMILESC=C(/C=C\C(=C)S(C)(=O)=O)Nc1nn([C@H](CC#N)C2CC2)cc1C(N)=O
InChIInChI=1S/C17H21N5O3S/c1-11(4-5-12(2)26(3,24)25)20-17-14(16(19)23)10-22(21-17)15(8-9-18)13-6-7-13/h4-5,10,13,15H,1-2,6-8H2,3H3,(H2,19,23)(H,20,21)/b5-4-/t15-/m1/s1
InChIKeyFRIZNYCOLIRONR-FOSCPCJNSA-N
MW375.45 g/mol
LogP1.89
Rot. Bonds9

About 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide

1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide (PubChem CID 89473269) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide
PubChem CID89473269
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide
SMILESC=C(/C=C\C(=C)S(C)(=O)=O)Nc1nn([C@H](CC#N)C2CC2)cc1C(N)=O
InChIInChI=1S/C17H21N5O3S/c1-11(4-5-12(2)26(3,24)25)20-17-14(16(19)23)10-22(21-17)15(8-9-18)13-6-7-13/h4-5,10,13,15H,1-2,6-8H2,3H3,(H2,19,23)(H,20,21)/b5-4-/t15-/m1/s1
InChIKeyFRIZNYCOLIRONR-FOSCPCJNSA-N
XLogP1.89
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide (CID 89473269) is 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide is C=C(/C=C\C(=C)S(C)(=O)=O)Nc1nn([C@H](CC#N)C2CC2)cc1C(N)=O.
What is the InChIKey of 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide?
The InChIKey is FRIZNYCOLIRONR-FOSCPCJNSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11(4-5-12(2)26(3,24)25)20-17-14(16(19)23)10-22(21-17)15(8-9-18)13-6-7-13/h4-5,10,13,15H,1-2,6-8H2,3H3,(H2,19,23)(H,20,21)/b5-4-/t15-/m1/s1.
What are the key properties of 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide?
1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89473269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).