1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C12H10Cl2N2O3 — CID 43173419

IUPAC1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CCO
InChIInChI=1S/C12H10Cl2N2O3/c13-9-2-1-8(5-10(9)14)16-6-7(3-4-17)11(15-16)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyGKTPWWAHSDEMSR-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.41
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 43173419) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID43173419
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CCO
InChIInChI=1S/C12H10Cl2N2O3/c13-9-2-1-8(5-10(9)14)16-6-7(3-4-17)11(15-16)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyGKTPWWAHSDEMSR-UHFFFAOYSA-N
XLogP2.41
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
1-(1-benzothiophen-5-yl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 65474128
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
1-(3-ethylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43318058
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272
4-(2-hydroxyethyl)-1-(1-methylpyrazol-4-yl)pyrazole-3-carboxylic acid
CID 79779719
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43318061

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 43173419) is 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1CCO.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is GKTPWWAHSDEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c13-9-2-1-8(5-10(9)14)16-6-7(3-4-17)11(15-16)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 301.13 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43173419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).