2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid

C12H19N3O3 — CID 119230848

IUPAC2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)CCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)6-4-10(16)13-9-5-7-15(14-9)8-11(17)18/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyHROBHWYUOBHUNP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.73
Rot. Bonds5

About 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid

2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid (PubChem CID 119230848) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
PubChem CID119230848
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
SMILESCC(C)(C)CCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)6-4-10(16)13-9-5-7-15(14-9)8-11(17)18/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H,13,14,16)
InChIKeyHROBHWYUOBHUNP-UHFFFAOYSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
2-[3-[[5-(diethylamino)-5-oxopentanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230833
2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid
CID 119231036
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2-[3-[[2-methyl-2-(4-methylphenyl)propanoyl]amino]pyrazol-1-yl]acetic acid
CID 119231270
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
CID 119231174
2-[3-[[2-(4-bromophenyl)-2-methylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230725
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
2-[3-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]acetic acid
CID 120524741
2-[3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]pyrazol-1-yl]acetic acid
CID 119231077
2-[3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 119231188

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid (CID 119230848) is 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid is CC(C)(C)CCC(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is HROBHWYUOBHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)6-4-10(16)13-9-5-7-15(14-9)8-11(17)18/h5,7H,4,6,8H2,1-3H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid?
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).