2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid

C15H16ClN3O4 — CID 119230619

IUPAC2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CCCOc2ccccc2Cl)n1
InChIInChI=1S/C15H16ClN3O4/c16-11-4-1-2-5-12(11)23-9-3-6-14(20)17-13-7-8-19(18-13)10-15(21)22/h1-2,4-5,7-8H,3,6,9-10H2,(H,21,22)(H,17,18,20)
InChIKeyYUHAGEYYBLAWRA-UHFFFAOYSA-N
MW337.76 g/mol
LogP2.42
Rot. Bonds8

About 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid

2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 119230619) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid
PubChem CID119230619
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)CCCOc2ccccc2Cl)n1
InChIInChI=1S/C15H16ClN3O4/c16-11-4-1-2-5-12(11)23-9-3-6-14(20)17-13-7-8-19(18-13)10-15(21)22/h1-2,4-5,7-8H,3,6,9-10H2,(H,21,22)(H,17,18,20)
InChIKeyYUHAGEYYBLAWRA-UHFFFAOYSA-N
XLogP2.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid
CID 119231036
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-[[5-(diethylamino)-5-oxopentanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230833
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2-[3-[[2-(2-phenylethoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230954
4-(2-ethoxyphenoxy)-N-(1-methylpyrazol-3-yl)butanamide
CID 7638259
2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid
CID 99599792
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848
4-(2-chlorophenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762073
2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 99599043
2-[3-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]pyrazol-1-yl]acetic acid
CID 120524685
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid (CID 119230619) is 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)CCCOc2ccccc2Cl)n1.
What is the InChIKey of 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is YUHAGEYYBLAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c16-11-4-1-2-5-12(11)23-9-3-6-14(20)17-13-7-8-19(18-13)10-15(21)22/h1-2,4-5,7-8H,3,6,9-10H2,(H,21,22)(H,17,18,20).
What are the key properties of 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid?
2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).