2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid

C16H16N4O2 — CID 164765583

IUPAC2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
SMILESN#Cc1c(-c2ccc(CC(=O)O)cc2)nn(C2CCC2)c1N
InChIInChI=1S/C16H16N4O2/c17-9-13-15(19-20(16(13)18)12-2-1-3-12)11-6-4-10(5-7-11)8-14(21)22/h4-7,12H,1-3,8,18H2,(H,21,22)
InChIKeyVUWURQSPTPBBIX-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid

2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid (PubChem CID 164765583) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
PubChem CID164765583
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
SMILESN#Cc1c(-c2ccc(CC(=O)O)cc2)nn(C2CCC2)c1N
InChIInChI=1S/C16H16N4O2/c17-9-13-15(19-20(16(13)18)12-2-1-3-12)11-6-4-10(5-7-11)8-14(21)22/h4-7,12H,1-3,8,18H2,(H,21,22)
InChIKeyVUWURQSPTPBBIX-UHFFFAOYSA-N
XLogP2.36
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
3-(4-bromophenyl)-4-cyano-1-cyclopentylpyrazole-5-carboxylic acid
CID 166732147
N-[[4-[5-amino-4-cyano-1-[(3R)-oxan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358646
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
5-amino-1-[4-(carboxymethyl)phenyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589932
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
CID 90119230
N-[[4-[5-amino-4-cyano-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 137358779
4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid
CID 175132769
5-amino-4-cyano-1-piperidin-4-ylpyrazole-3-carboxylic acid
CID 82589899
N-[[4-(5-amino-4-cyano-1-cyclopentylpyrazol-3-yl)-2,3-difluorophenyl]methyl]-2-methoxybenzamide
CID 137358623
tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
CID 155479459

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid (CID 164765583) is 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid is N#Cc1c(-c2ccc(CC(=O)O)cc2)nn(C2CCC2)c1N.
What is the InChIKey of 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid?
The InChIKey is VUWURQSPTPBBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-9-13-15(19-20(16(13)18)12-2-1-3-12)11-6-4-10(5-7-11)8-14(21)22/h4-7,12H,1-3,8,18H2,(H,21,22).
What are the key properties of 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid?
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid is sourced from PubChem (CID 164765583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).