1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid

C14H13ClN2O4 — CID 171090516

IUPAC1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)Cc1ccc(Cn2cc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c1-21-13(18)5-10-3-2-9(4-12(10)15)7-17-8-11(6-16-17)14(19)20/h2-4,6,8H,5,7H2,1H3,(H,19,20)
InChIKeyPBDMXJKSMFUHED-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.00
Rot. Bonds5

About 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid

1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 171090516) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID171090516
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCOC(=O)Cc1ccc(Cn2cc(C(=O)O)cn2)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c1-21-13(18)5-10-3-2-9(4-12(10)15)7-17-8-11(6-16-17)14(19)20/h2-4,6,8H,5,7H2,1H3,(H,19,20)
InChIKeyPBDMXJKSMFUHED-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
methyl 2-[4-[(4-hydroxypyrazol-1-yl)methyl]phenyl]acetate
CID 170835877
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrazole-4-carboxamide
CID 102663306
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754789
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 166718894

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid (CID 171090516) is 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid is COC(=O)Cc1ccc(Cn2cc(C(=O)O)cn2)cc1Cl.
What is the InChIKey of 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is PBDMXJKSMFUHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-21-13(18)5-10-3-2-9(4-12(10)15)7-17-8-11(6-16-17)14(19)20/h2-4,6,8H,5,7H2,1H3,(H,19,20).
What are the key properties of 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 171090516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).