cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate

C19H20FN5O3 — CID 90367168

IUPACcis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H20FN5O3/c1-28-19(27)11-2-7-16(12(8-11)9-21)25-10-15(17(22)26)18(24-25)23-14-5-3-13(20)4-6-14/h3-6,10-12,16H,2,7-8H2,1H3,(H2,22,26)(H,23,24)/t11-,12+,16?/m0/s1
InChIKeyPRLKTNDLRIYFFP-QXNREYOVSA-N
MW385.40 g/mol
LogP2.52
Rot. Bonds5

About cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate

cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate (PubChem CID 90367168) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
PubChem CID90367168
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Namecis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H20FN5O3/c1-28-19(27)11-2-7-16(12(8-11)9-21)25-10-15(17(22)26)18(24-25)23-14-5-3-13(20)4-6-14/h3-6,10-12,16H,2,7-8H2,1H3,(H2,22,26)(H,23,24)/t11-,12+,16?/m0/s1
InChIKeyPRLKTNDLRIYFFP-QXNREYOVSA-N
XLogP2.52
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
CID 130286010
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate (CID 90367168) is cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate is COC(=O)[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate?
The InChIKey is PRLKTNDLRIYFFP-QXNREYOVSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-28-19(27)11-2-7-16(12(8-11)9-21)25-10-15(17(22)26)18(24-25)23-14-5-3-13(20)4-6-14/h3-6,10-12,16H,2,7-8H2,1H3,(H2,22,26)(H,23,24)/t11-,12+,16?/m0/s1.
What are the key properties of cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate?
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 90367168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).