[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid

C23H22FN5O2 — CID 170171690

IUPAC[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
SMILESCc1ccc(-n2nc(-c3ccc(C#N)c(F)c3)cc2N2CCC(NC(=O)O)CC2)cc1
InChIInChI=1S/C23H22FN5O2/c1-15-2-6-19(7-3-15)29-22(28-10-8-18(9-11-28)26-23(30)31)13-21(27-29)16-4-5-17(14-25)20(24)12-16/h2-7,12-13,18,26H,8-11H2,1H3,(H,30,31)
InChIKeySNYIINWEIAFSAP-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.09
Rot. Bonds4

About [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid

[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid (PubChem CID 170171690) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
PubChem CID170171690
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
SMILESCc1ccc(-n2nc(-c3ccc(C#N)c(F)c3)cc2N2CCC(NC(=O)O)CC2)cc1
InChIInChI=1S/C23H22FN5O2/c1-15-2-6-19(7-3-15)29-22(28-10-8-18(9-11-28)26-23(30)31)13-21(27-29)16-4-5-17(14-25)20(24)12-16/h2-7,12-13,18,26H,8-11H2,1H3,(H,30,31)
InChIKeySNYIINWEIAFSAP-UHFFFAOYSA-N
XLogP4.09
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 140869129
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
CID 118273241
[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
CID 135339524
benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
CID 169102689
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid
CID 67412381
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
1-(4-chlorophenyl)-N-cyclopropyl-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 4025891
tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 122621364

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid (CID 170171690) is [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid is Cc1ccc(-n2nc(-c3ccc(C#N)c(F)c3)cc2N2CCC(NC(=O)O)CC2)cc1.
What is the InChIKey of [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid?
The InChIKey is SNYIINWEIAFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-2-6-19(7-3-15)29-22(28-10-8-18(9-11-28)26-23(30)31)13-21(27-29)16-4-5-17(14-25)20(24)12-16/h2-7,12-13,18,26H,8-11H2,1H3,(H,30,31).
What are the key properties of [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid?
[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid has a molecular weight of 419.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 170171690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).