1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid

C8H9ClN2O2 — CID 106438903

IUPAC1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
SMILESC/C(=C/Cl)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C8H9ClN2O2/c1-6(2-9)4-11-5-7(3-10-11)8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b6-2-
InChIKeyIZTPZDSBDJMPOG-KXFIGUGUSA-N
MW200.63 g/mol
LogP1.72
Rot. Bonds3

About 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid

1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid (PubChem CID 106438903) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
PubChem CID106438903
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
SMILESC/C(=C/Cl)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C8H9ClN2O2/c1-6(2-9)4-11-5-7(3-10-11)8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b6-2-
InChIKeyIZTPZDSBDJMPOG-KXFIGUGUSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
1-[(E)-but-2-enyl]pyrazole-4-carboxylic acid
CID 43565379
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
1-[2-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622359
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
1-(cyanomethyl)pyrazole-4-carboxylic acid
CID 43565339
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid (CID 106438903) is 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid is C/C(=C/Cl)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid?
The InChIKey is IZTPZDSBDJMPOG-KXFIGUGUSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-6(2-9)4-11-5-7(3-10-11)8(12)13/h2-3,5H,4H2,1H3,(H,12,13)/b6-2-.
What are the key properties of 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid?
1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid has a molecular weight of 200.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106438903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).