1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid

C12H11ClN2O3 — CID 3245945

IUPAC1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyTXMDOVNIJJNEHS-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.58
Rot. Bonds4

About 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid

1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid (PubChem CID 3245945) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
PubChem CID3245945
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyTXMDOVNIJJNEHS-UHFFFAOYSA-N
XLogP2.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-chlorobenzyl)-1H-pyrazole-3-carboxylate
CID 5295704
4-chlorophenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 892993
Sodium 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylate
CID 44455300
1-[(3,5-Dimethylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017317
5-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 26365928
methyl 1-[(2-chlorophenoxy)methyl]-1H-pyrazole-3-carboxylate
CID 671228
1-[(2,6-dichlorophenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017297
methyl 1-[(4-chlorophenoxy)methyl]-1H-pyrazole-5-carboxylate
CID 7017645
1-(2,4-dimethylphenoxymethyl)-1H-pyrazole-3-carboxylic acid
CID 7017321
4-chloro-1-[(4-fluorophenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017348
5-(2-chloro-4-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 82304558
5-(2-chloro-5-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 117420553

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid (CID 3245945) is 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid is Cc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
The InChIKey is TXMDOVNIJJNEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-8-6-9(2-3-10(8)13)18-7-15-5-4-11(14-15)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid?
1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 3245945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).