1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C17H18FN5OS — CID 71535987

IUPAC1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCSCC1
InChIInChI=1S/C17H18FN5OS/c18-12-1-3-13(4-2-12)21-16-14(15(20)24)11-23(22-16)17(5-8-19)6-9-25-10-7-17/h1-4,11H,5-7,9-10H2,(H2,20,24)(H,21,22)
InChIKeyNFTGRZFUMRXANG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71535987) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71535987
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCSCC1
InChIInChI=1S/C17H18FN5OS/c18-12-1-3-13(4-2-12)21-16-14(15(20)24)11-23(22-16)17(5-8-19)6-9-25-10-7-17/h1-4,11H,5-7,9-10H2,(H2,20,24)(H,21,22)
InChIKeyNFTGRZFUMRXANG-UHFFFAOYSA-N
XLogP3.00
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-phenyl-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500631
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534525
1-[4-(Cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534526
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
1-[4-(Cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535410
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
1-[4-(Cyanomethyl)-1-(5-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537366

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71535987) is 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCSCC1.
What is the InChIKey of 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is NFTGRZFUMRXANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c18-12-1-3-13(4-2-12)21-16-14(15(20)24)11-23(22-16)17(5-8-19)6-9-25-10-7-17/h1-4,11H,5-7,9-10H2,(H2,20,24)(H,21,22).
What are the key properties of 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)thian-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71535987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).