4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid

C12H14ClN3O2 — CID 141405824

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(C)c1-c1c(Cl)cnn1C
InChIInChI=1S/C12H14ClN3O2/c1-4-8-9(6(2)10(15-8)12(17)18)11-7(13)5-14-16(11)3/h5,15H,4H2,1-3H3,(H,17,18)
InChIKeyOLVDEXTYEFWHTQ-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.64
Rot. Bonds3

About 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid

4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 141405824) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID141405824
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(C)c1-c1c(Cl)cnn1C
InChIInChI=1S/C12H14ClN3O2/c1-4-8-9(6(2)10(15-8)12(17)18)11-7(13)5-14-16(11)3/h5,15H,4H2,1-3H3,(H,17,18)
InChIKeyOLVDEXTYEFWHTQ-UHFFFAOYSA-N
XLogP2.64
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
4-(4-chloro-1-methylpyrazol-5-yl)benzoic acid
CID 83394750
4-(4-chloro-1-methylpyrazol-5-yl)-5-methyl-1,3-thiazole-2-carboxylic acid
CID 118408878
5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxylic acid
CID 118408988
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
1-(4-chloro-1-methylpyrazol-5-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 114669017
2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 58329828
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 106314240
5-(2,4-dichloro-6-methylphenyl)-4-ethyl-1-methylpyrazole
CID 67481203
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-(methylamino)propan-1-one
CID 114669032
1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 115809135

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid (CID 141405824) is 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid is CCc1[nH]c(C(=O)O)c(C)c1-c1c(Cl)cnn1C.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OLVDEXTYEFWHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-4-8-9(6(2)10(15-8)12(17)18)11-7(13)5-14-16(11)3/h5,15H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid?
4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 267.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141405824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).