2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid

C15H17N3O3 — CID 105345457

IUPAC2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCNC(=O)c1ccn(Cc2ccc(C(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)12-5-3-11(4-6-12)9-18-8-7-13(17-18)14(19)16-2/h3-8,10H,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyJBAWBHOEIFGBGK-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.48
Rot. Bonds5

About 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid

2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 105345457) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID105345457
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCNC(=O)c1ccn(Cc2ccc(C(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)12-5-3-11(4-6-12)9-18-8-7-13(17-18)14(19)16-2/h3-8,10H,9H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyJBAWBHOEIFGBGK-UHFFFAOYSA-N
XLogP1.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]acetic acid
CID 115461220
2-[3-(methylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19623442
1-[(4-methoxyphenyl)methyl]-N-phenylpyrazole-3-carboxamide
CID 154079523
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,N-dimethylpyrazole-3-carboxamide
CID 64781499
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
N-methyl-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264731
methyl 2-bromo-3-[3-(methylcarbamoyl)pyrazol-1-yl]propanoate
CID 81099400
1-ethyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19284975
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid (CID 105345457) is 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid is CNC(=O)c1ccn(Cc2ccc(C(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is JBAWBHOEIFGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(15(20)21)12-5-3-11(4-6-12)9-18-8-7-13(17-18)14(19)16-2/h3-8,10H,9H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid?
2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methylcarbamoyl)pyrazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).