3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid

C20H21FN2O2 — CID 71233502

IUPAC3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCCCC1C(C(=O)O)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIInChI=1S/C20H21FN2O2/c1-2-3-9-17-18(20(24)25)19(14-10-12-15(21)13-11-14)22-23(17)16-7-5-4-6-8-16/h4-8,10-13,17-18H,2-3,9H2,1H3,(H,24,25)
InChIKeyNEWYTUKMQJYPNX-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.31
Rot. Bonds6

About 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid

3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid (PubChem CID 71233502) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid
PubChem CID71233502
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid
SMILESCCCCC1C(C(=O)O)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIInChI=1S/C20H21FN2O2/c1-2-3-9-17-18(20(24)25)19(14-10-12-15(21)13-11-14)22-23(17)16-7-5-4-6-8-16/h4-8,10-13,17-18H,2-3,9H2,1H3,(H,24,25)
InChIKeyNEWYTUKMQJYPNX-UHFFFAOYSA-N
XLogP4.31
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid (CID 71233502) is 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid is CCCCC1C(C(=O)O)C(c2ccc(F)cc2)=NN1c1ccccc1.
What is the InChIKey of 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid?
The InChIKey is NEWYTUKMQJYPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-2-3-9-17-18(20(24)25)19(14-10-12-15(21)13-11-14)22-23(17)16-7-5-4-6-8-16/h4-8,10-13,17-18H,2-3,9H2,1H3,(H,24,25).
What are the key properties of 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid?
3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 71233502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).