2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid

C14H12BrN3O3 — CID 66525084

IUPAC2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)/C=C/c2cccc(Br)c2)cn1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-1-2-10(6-11)4-5-13(19)17-12-7-16-18(8-12)9-14(20)21/h1-8H,9H2,(H,17,19)(H,20,21)/b5-4+
InChIKeyABPFLDOHLWQXHA-SNAWJCMRSA-N
MW350.17 g/mol
LogP2.38
Rot. Bonds5

About 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 66525084) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID66525084
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)/C=C/c2cccc(Br)c2)cn1
InChIInChI=1S/C14H12BrN3O3/c15-11-3-1-2-10(6-11)4-5-13(19)17-12-7-16-18(8-12)9-14(20)21/h1-8H,9H2,(H,17,19)(H,20,21)/b5-4+
InChIKeyABPFLDOHLWQXHA-SNAWJCMRSA-N
XLogP2.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid (CID 66525084) is 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)/C=C/c2cccc(Br)c2)cn1.
What is the InChIKey of 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is ABPFLDOHLWQXHA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-3-1-2-10(6-11)4-5-13(19)17-12-7-16-18(8-12)9-14(20)21/h1-8H,9H2,(H,17,19)(H,20,21)/b5-4+.
What are the key properties of 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 350.17 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 66525084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).