4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid

C21H15N3O3 — CID 46915786

IUPAC4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C21H15N3O3/c22-13-14-3-9-17(10-4-14)24-19(20-2-1-11-27-20)12-18(23-24)15-5-7-16(8-6-15)21(25)26/h1-11,19H,12H2,(H,25,26)
InChIKeyLWBVSMGMZQVVHY-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.21
Rot. Bonds4

About 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid

4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid (PubChem CID 46915786) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid
PubChem CID46915786
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid
SMILESN#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C21H15N3O3/c22-13-14-3-9-17(10-4-14)24-19(20-2-1-11-27-20)12-18(23-24)15-5-7-16(8-6-15)21(25)26/h1-11,19H,12H2,(H,25,26)
InChIKeyLWBVSMGMZQVVHY-UHFFFAOYSA-N
XLogP4.21
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluorophenyl)-5-(2-furyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 2856224
3-(4-chlorophenyl)-5-(2-furyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 2834912
5-(furan-2-yl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 561651
5-(5-Methyl-2-furyl)-1,3-diphenyl-2-pyrazoline
CID 560996
5-(2-Furyl)-3-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 564008
5-(4-Fluorophenyl)-3-(furan-2-yl)-2-(4-methylphenyl)-3,4-dihydropyrazole
CID 2855982
5-(2-furyl)-3-(2-{4-nitrophenyl}vinyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 15945043
US11591319, ID lqr-8-203
CID 156293710
3-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3724111
[2-[3-(Furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 3916488
4-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 25156813
[5-(4-Aminophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 156293644

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid (CID 46915786) is 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid is N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccco2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid?
The InChIKey is LWBVSMGMZQVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-13-14-3-9-17(10-4-14)24-19(20-2-1-11-27-20)12-18(23-24)15-5-7-16(8-6-15)21(25)26/h1-11,19H,12H2,(H,25,26).
What are the key properties of 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid?
4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]benzoic acid is sourced from PubChem (CID 46915786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).