1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid

C18H14Cl2N2O2 — CID 91871325

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H14Cl2N2O2/c1-11-2-4-12(5-3-11)16-9-17(18(23)24)22(21-16)10-13-6-7-14(19)8-15(13)20/h2-9H,10H2,1H3,(H,23,24)
InChIKeyBKKBGSHJYBIEOC-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.91
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 91871325) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID91871325
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H14Cl2N2O2/c1-11-2-4-12(5-3-11)16-9-17(18(23)24)22(21-16)10-13-6-7-14(19)8-15(13)20/h2-9H,10H2,1H3,(H,23,24)
InChIKeyBKKBGSHJYBIEOC-UHFFFAOYSA-N
XLogP4.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 91871341
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
1-(2-methoxyethyl)-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 82301479
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 42660553
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid (CID 91871325) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)n(Cc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is BKKBGSHJYBIEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-11-2-4-12(5-3-11)16-9-17(18(23)24)22(21-16)10-13-6-7-14(19)8-15(13)20/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 361.23 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).