1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide

C19H19N5O3S — CID 89464190

IUPAC1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1
InChIInChI=1S/C19H19N5O3S/c20-10-13-3-1-2-4-16(13)24-11-15(18(21)25)19(23-24)22-14-5-6-17-12(9-14)7-8-28(17,26)27/h5-9,11,13,16H,1-4H2,(H2,21,25)(H,22,23)
InChIKeyISAHPBXZZIAMMK-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.74
Rot. Bonds4

About 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide

1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 89464190) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
PubChem CID89464190
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1
InChIInChI=1S/C19H19N5O3S/c20-10-13-3-1-2-4-16(13)24-11-15(18(21)25)19(23-24)22-14-5-6-17-12(9-14)7-8-28(17,26)27/h5-9,11,13,16H,1-4H2,(H2,21,25)(H,22,23)
InChIKeyISAHPBXZZIAMMK-UHFFFAOYSA-N
XLogP2.74
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200
1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 71537948
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[(1S)-2-cyanocyclopentyl]-3-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013096
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
CID 123527862
1-[(1R,2R)-2-cyanocyclopentyl]-3-[(2-hydroxy-3H-1,2-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 175521148
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
CID 144556387
1-[(1R)-2-cyanocyclohexyl]-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]pyrazole-4-carboxamide
CID 89471090
1-[(1S,2S)-2-cyanocyclopentyl]-3-[(2-hydroxy-3-propan-2-yl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013122
1-(2-cyanocyclohexyl)-3-[(6-cyano-5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89463355

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (CID 89464190) is 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is N#CC1CCCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1.
What is the InChIKey of 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The InChIKey is ISAHPBXZZIAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c20-10-13-3-1-2-4-16(13)24-11-15(18(21)25)19(23-24)22-14-5-6-17-12(9-14)7-8-28(17,26)27/h5-9,11,13,16H,1-4H2,(H2,21,25)(H,22,23).
What are the key properties of 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).