1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C15H14FN5OS — CID 90350624

IUPAC1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CC1CSC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H14FN5OS/c16-10-1-3-11(4-2-10)19-15-12(14(18)22)6-21(20-15)13-8-23-7-9(13)5-17/h1-4,6,9,13H,7-8H2,(H2,18,22)(H,19,20)/t9?,13-/m1/s1
InChIKeyDEDPFQMAKKSQDJ-WCRCJTMVSA-N
MW331.38 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90350624) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90350624
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CC1CSC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H14FN5OS/c16-10-1-3-11(4-2-10)19-15-12(14(18)22)6-21(20-15)13-8-23-7-9(13)5-17/h1-4,6,9,13H,7-8H2,(H2,18,22)(H,19,20)/t9?,13-/m1/s1
InChIKeyDEDPFQMAKKSQDJ-WCRCJTMVSA-N
XLogP2.29
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90348942
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90350624) is 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CC1CSC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is DEDPFQMAKKSQDJ-WCRCJTMVSA-N. The full InChI is InChI=1S/C15H14FN5OS/c16-10-1-3-11(4-2-10)19-15-12(14(18)22)6-21(20-15)13-8-23-7-9(13)5-17/h1-4,6,9,13H,7-8H2,(H2,18,22)(H,19,20)/t9?,13-/m1/s1.
What are the key properties of 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90350624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).