5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid

C13H10ClN3O3 — CID 62320654

IUPAC5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2cccc(C#N)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H10ClN3O3/c1-20-7-10-11(13(18)19)12(14)17(16-10)9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,18,19)
InChIKeyCWBXDLNLAMCULJ-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.24
Rot. Bonds4

About 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid

5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 62320654) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid
PubChem CID62320654
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2cccc(C#N)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H10ClN3O3/c1-20-7-10-11(13(18)19)12(14)17(16-10)9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,18,19)
InChIKeyCWBXDLNLAMCULJ-UHFFFAOYSA-N
XLogP2.24
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320459
5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 62319735
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
5-chloro-1-(4-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 63789495
1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid
CID 95993436
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
CID 66021591
2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid (CID 62320654) is 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid is COCc1nn(-c2cccc(C#N)c2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is CWBXDLNLAMCULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-20-7-10-11(13(18)19)12(14)17(16-10)9-4-2-3-8(5-9)6-15/h2-5H,7H2,1H3,(H,18,19).
What are the key properties of 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 291.69 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).