5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid

C18H14ClFN2O2 — CID 168880017

IUPAC5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccc(F)cc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN2O2/c1-11-16(18(23)24)21-22(10-12-5-7-15(20)8-6-12)17(11)13-3-2-4-14(19)9-13/h2-9H,10H2,1H3,(H,23,24)
InChIKeyMIDVTPBEZPTSRG-UHFFFAOYSA-N
MW344.77 g/mol
LogP4.40
Rot. Bonds4

About 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid

5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 168880017) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid
PubChem CID168880017
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(Cc2ccc(F)cc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN2O2/c1-11-16(18(23)24)21-22(10-12-5-7-15(20)8-6-12)17(11)13-3-2-4-14(19)9-13/h2-9H,10H2,1H3,(H,23,24)
InChIKeyMIDVTPBEZPTSRG-UHFFFAOYSA-N
XLogP4.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tolnidamine
CID 68679
1-((4-Chlorophenyl)methyl)-1H-indazole-3-carboxylic acid
CID 100493
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1,5-bis(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477238
1-(2,4-dichlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477270
1-(4-chlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269951
5-(2-Chlorophenyl)-1-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477249
5-(2-chlorophenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477254
5-(2-chlorophenyl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3730168
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid
CID 1519421

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid (CID 168880017) is 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(Cc2ccc(F)cc2)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is MIDVTPBEZPTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c1-11-16(18(23)24)21-22(10-12-5-7-15(20)8-6-12)17(11)13-3-2-4-14(19)9-13/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid?
5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 344.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 168880017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).