1-benzyl-5-fluoropyrazole-4-carboxylic acid

C11H9FN2O2 — CID 115031839

IUPAC1-benzyl-5-fluoropyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1F
InChIInChI=1S/C11H9FN2O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
InChIKeyTWPHEHSSNHJEJO-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.77
Rot. Bonds3

About 1-benzyl-5-fluoropyrazole-4-carboxylic acid

1-benzyl-5-fluoropyrazole-4-carboxylic acid (PubChem CID 115031839) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 1-benzyl-5-fluoropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-fluoropyrazole-4-carboxylic acid
PubChem CID115031839
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name1-benzyl-5-fluoropyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1F
InChIInChI=1S/C11H9FN2O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
InChIKeyTWPHEHSSNHJEJO-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
5-cyclopropyl-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63275359
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
1-benzyl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 165460221
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 113373689
1-benzyl-5-(difluoromethyl)-N-methoxy-N-methylpyrazole-4-carboxamide
CID 139467089
1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78873933
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-fluoropyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-fluoropyrazole-4-carboxylic acid (CID 115031839) is 1-benzyl-5-fluoropyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-fluoropyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-fluoropyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccccc2)c1F.
What is the InChIKey of 1-benzyl-5-fluoropyrazole-4-carboxylic acid?
The InChIKey is TWPHEHSSNHJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16).
What are the key properties of 1-benzyl-5-fluoropyrazole-4-carboxylic acid?
1-benzyl-5-fluoropyrazole-4-carboxylic acid has a molecular weight of 220.20 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoropyrazole-4-carboxylic acid is sourced from PubChem (CID 115031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).