2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid

C16H17N3O4 — CID 99599792

IUPAC2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1/C(C)=C/C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C16H17N3O4/c1-11(12-5-3-4-6-13(12)23-2)9-15(20)17-14-7-8-19(18-14)10-16(21)22/h3-9H,10H2,1-2H3,(H,21,22)(H,17,18,20)/b11-9+
InChIKeySKRDQADGGYGZKI-PKNBQFBNSA-N
MW315.33 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 99599792) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID99599792
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1/C(C)=C/C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C16H17N3O4/c1-11(12-5-3-4-6-13(12)23-2)9-15(20)17-14-7-8-19(18-14)10-16(21)22/h3-9H,10H2,1-2H3,(H,21,22)(H,17,18,20)/b11-9+
InChIKeySKRDQADGGYGZKI-PKNBQFBNSA-N
XLogP2.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3,4,5-trimethoxybenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230555
2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid
CID 119230619
2-[3-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 119231220
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]pyrazol-1-yl]acetic acid
CID 120524685
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
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-(2-phenylethoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230954
2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119231121
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid (CID 99599792) is 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid is COc1ccccc1/C(C)=C/C(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is SKRDQADGGYGZKI-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11(12-5-3-4-6-13(12)23-2)9-15(20)17-14-7-8-19(18-14)10-16(21)22/h3-9H,10H2,1-2H3,(H,21,22)(H,17,18,20)/b11-9+.
What are the key properties of 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 315.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-(2-methoxyphenyl)but-2-enoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 99599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).