1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide

C17H21N5O3S — CID 123138545

IUPAC1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide
SMILESC=C(/C=C\C(C)=N\c1nn(C(CC#N)C2CC2)cc1C(N)=O)S(C)(=O)=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,2,6-8H2,1,3H3,(H2,19,23)/b5-4-,20-11+
InChIKeyZUDFTKLPRSYHHE-OIFBWDNZSA-N
MW375.45 g/mol
LogP2.05
Rot. Bonds8

About 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide

1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide (PubChem CID 123138545) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide
PubChem CID123138545
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide
SMILESC=C(/C=C\C(C)=N\c1nn(C(CC#N)C2CC2)cc1C(N)=O)S(C)(=O)=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,2,6-8H2,1,3H3,(H2,19,23)/b5-4-,20-11+
InChIKeyZUDFTKLPRSYHHE-OIFBWDNZSA-N
XLogP2.05
TPSA131.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide (CID 123138545) is 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide is C=C(/C=C\C(C)=N\c1nn(C(CC#N)C2CC2)cc1C(N)=O)S(C)(=O)=O.
What is the InChIKey of 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide?
The InChIKey is ZUDFTKLPRSYHHE-OIFBWDNZSA-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,2,6-8H2,1,3H3,(H2,19,23)/b5-4-,20-11+.
What are the key properties of 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide?
1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-1-cyclopropylethyl)-3-[[(3Z)-5-methylsulfonylhexa-3,5-dien-2-ylidene]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 123138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).