[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid

C20H23FN6O3 — CID 130273329

IUPAC[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1
InChIInChI=1S/C20H23FN6O3/c1-2-26(20(29)30)15-7-8-17(12(9-15)10-22)27-11-16(18(23)28)19(25-27)24-14-5-3-13(21)4-6-14/h3-6,11-12,15,17H,2,7-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30)
InChIKeyBPVVTOFSORLVNB-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.10
Rot. Bonds6

About [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid

[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid (PubChem CID 130273329) has the molecular formula C20H23FN6O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
PubChem CID130273329
Molecular FormulaC20H23FN6O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1
InChIInChI=1S/C20H23FN6O3/c1-2-26(20(29)30)15-7-8-17(12(9-15)10-22)27-11-16(18(23)28)19(25-27)24-14-5-3-13(21)4-6-14/h3-6,11-12,15,17H,2,7-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30)
InChIKeyBPVVTOFSORLVNB-UHFFFAOYSA-N
XLogP3.10
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
CID 130286010
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90367291
1-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940

Frequently Asked Questions

What is the IUPAC name of [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid?
The IUPAC name of [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid (CID 130273329) is [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid.
What is the SMILES notation for [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid?
The canonical SMILES for [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid is CCN(C(=O)O)C1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)C1.
What is the InChIKey of [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid?
The InChIKey is BPVVTOFSORLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3/c1-2-26(20(29)30)15-7-8-17(12(9-15)10-22)27-11-16(18(23)28)19(25-27)24-14-5-3-13(21)4-6-14/h3-6,11-12,15,17H,2,7-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30).
What are the key properties of [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid?
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid has a molecular weight of 414.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid is sourced from PubChem (CID 130273329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).