2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C14H16N4O4 — CID 175229448

IUPAC2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(NC(=O)NO)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H16N4O4/c1-8-12(7-13(19)20)9(2)18(16-8)11-5-3-10(4-6-11)15-14(21)17-22/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyCXEXEIJBNNIBFN-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.63
Rot. Bonds4

About 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 175229448) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID175229448
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(NC(=O)NO)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H16N4O4/c1-8-12(7-13(19)20)9(2)18(16-8)11-5-3-10(4-6-11)15-14(21)17-22/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,17,21)
InChIKeyCXEXEIJBNNIBFN-UHFFFAOYSA-N
XLogP1.63
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762936
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
2-[3,5-dimethyl-1-(2-methylpyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 55113103
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-[4-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]methyl]phenyl]acetamide;oxalic acid
CID 17410122
N-[4-(difluoromethylsulfonyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 34067099
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-butylurea
CID 35281038

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 175229448) is 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2ccc(NC(=O)NO)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is CXEXEIJBNNIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-12(7-13(19)20)9(2)18(16-8)11-5-3-10(4-6-11)15-14(21)17-22/h3-6,22H,7H2,1-2H3,(H,19,20)(H2,15,17,21).
What are the key properties of 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 175229448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).