1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid

C9H11ClN2O2 — CID 43565542

IUPAC1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESC=C(Cl)Cn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C9H11ClN2O2/c1-5(10)4-12-7(3)8(9(13)14)6(2)11-12/h1,4H2,2-3H3,(H,13,14)
InChIKeyYCZAOBDQOYHOGT-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.95
Rot. Bonds3

About 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 43565542) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID43565542
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESC=C(Cl)Cn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C9H11ClN2O2/c1-5(10)4-12-7(3)8(9(13)14)6(2)11-12/h1,4H2,2-3H3,(H,13,14)
InChIKeyYCZAOBDQOYHOGT-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61488739
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 43565542) is 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid is C=C(Cl)Cn1nc(C)c(C(=O)O)c1C.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is YCZAOBDQOYHOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-5(10)4-12-7(3)8(9(13)14)6(2)11-12/h1,4H2,2-3H3,(H,13,14).
What are the key properties of 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 214.65 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43565542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).