5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

C13H16ClN5O3 — CID 19496057

IUPAC5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl
InChIInChI=1S/C13H16ClN5O3/c1-7-10(14)8(2)19(17-7)5-4-15-12(20)11-9(13(21)22)6-16-18(11)3/h6H,4-5H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyYMMWDTSZIORWSV-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.02
Rot. Bonds5

About 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19496057) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19496057
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Name5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl
InChIInChI=1S/C13H16ClN5O3/c1-7-10(14)8(2)19(17-7)5-4-15-12(20)11-9(13(21)22)6-16-18(11)3/h6H,4-5H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyYMMWDTSZIORWSV-UHFFFAOYSA-N
XLogP1.02
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823925
5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29097243
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
4-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396338
3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491990
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494122
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512474
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylbenzamide
CID 19295543
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 70761740
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19496057) is 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1nn(CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl.
What is the InChIKey of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YMMWDTSZIORWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-7-10(14)8(2)19(17-7)5-4-15-12(20)11-9(13(21)22)6-16-18(11)3/h6H,4-5H2,1-3H3,(H,15,20)(H,21,22).
What are the key properties of 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 325.76 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19496057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).