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

C18H17N5O3S — CID 71537948

IUPAC1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1
InChIInChI=1S/C18H17N5O3S/c19-7-5-15(11-1-2-11)23-10-14(17(20)24)18(22-23)21-13-3-4-16-12(9-13)6-8-27(16,25)26/h3-4,6,8-11,15H,1-2,5H2,(H2,20,24)(H,21,22)
InChIKeyKSNDTWQHEYKMRT-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.35
Rot. Bonds6

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

1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 71537948) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
PubChem CID71537948
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
SMILESN#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1
InChIInChI=1S/C18H17N5O3S/c19-7-5-15(11-1-2-11)23-10-14(17(20)24)18(22-23)21-13-3-4-16-12(9-13)6-8-27(16,25)26/h3-4,6,8-11,15H,1-2,5H2,(H2,20,24)(H,21,22)
InChIKeyKSNDTWQHEYKMRT-UHFFFAOYSA-N
XLogP2.35
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide with MolForge

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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-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 89464190
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
CID 71534830
1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 140650157
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-ethylpiperidine-1-carboxylic acid
CID 122505386
1-[(1R)-2-cyano-1-cyclopropylethyl]-3-[[(3Z)-5-methylsulfonylhexa-1,3,5-trien-2-yl]amino]pyrazole-4-carboxamide
CID 89473269

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (CID 71537948) is 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is N#CCC(C1CC1)n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1.
What is the InChIKey of 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
The InChIKey is KSNDTWQHEYKMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c19-7-5-15(11-1-2-11)23-10-14(17(20)24)18(22-23)21-13-3-4-16-12(9-13)6-8-27(16,25)26/h3-4,6,8-11,15H,1-2,5H2,(H2,20,24)(H,21,22).
What are the key properties of 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?
1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 71537948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).