4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid

C27H23N3O4 — CID 76878364

IUPAC4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C27H23N3O4/c31-25(20-8-11-24(12-9-20)34-18-4-7-26(32)33)13-10-22-19-30(23-5-2-1-3-6-23)29-27(22)21-14-16-28-17-15-21/h1-3,5-6,8-17,19H,4,7,18H2,(H,32,33)
InChIKeyHJIBQIAMJNKJED-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.07
Rot. Bonds10

About 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid

4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid (PubChem CID 76878364) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
PubChem CID76878364
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C27H23N3O4/c31-25(20-8-11-24(12-9-20)34-18-4-7-26(32)33)13-10-22-19-30(23-5-2-1-3-6-23)29-27(22)21-14-16-28-17-15-21/h1-3,5-6,8-17,19H,4,7,18H2,(H,32,33)
InChIKeyHJIBQIAMJNKJED-UHFFFAOYSA-N
XLogP5.07
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
CID 76877718
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 55884369
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3882303
N-methoxy-N-methyl-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 171141224
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid (CID 76878364) is 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid?
The InChIKey is HJIBQIAMJNKJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-25(20-8-11-24(12-9-20)34-18-4-7-26(32)33)13-10-22-19-30(23-5-2-1-3-6-23)29-27(22)21-14-16-28-17-15-21/h1-3,5-6,8-17,19H,4,7,18H2,(H,32,33).
What are the key properties of 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid?
4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid is sourced from PubChem (CID 76878364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).