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

C15H20ClN5O3 — CID 44823925

IUPAC5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl
InChIInChI=1S/C15H20ClN5O3/c1-8(21-10(3)12(16)9(2)19-21)5-6-17-14(22)13-11(15(23)24)7-18-20(13)4/h7-8H,5-6H2,1-4H3,(H,17,22)(H,23,24)
InChIKeyOPFNPMKUNSATGG-UHFFFAOYSA-N
MW353.81 g/mol
LogP1.97
Rot. Bonds6

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

5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 44823925) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID44823925
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC Name5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C(C)CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl
InChIInChI=1S/C15H20ClN5O3/c1-8(21-10(3)12(16)9(2)19-21)5-6-17-14(22)13-11(15(23)24)7-18-20(13)4/h7-8H,5-6H2,1-4H3,(H,17,22)(H,23,24)
InChIKeyOPFNPMKUNSATGG-UHFFFAOYSA-N
XLogP1.97
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496057
N-[(3R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 51853446
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
5-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29097243
N-[(3R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)butyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 51852314
1-methyl-5-(6-methylheptan-2-ylcarbamoyl)pyrazole-4-carboxylic acid
CID 44823900
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 62447512
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
4-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396338
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494122
4-(4-chloro-3,5-dimethylpyrazol-1-yl)pentan-2-one
CID 64696503
1-methyl-5-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]pyrazole-4-carboxylic acid
CID 29095617

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 44823925) is 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1nn(C(C)CCNC(=O)c2c(C(=O)O)cnn2C)c(C)c1Cl.
What is the InChIKey of 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is OPFNPMKUNSATGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O3/c1-8(21-10(3)12(16)9(2)19-21)5-6-17-14(22)13-11(15(23)24)7-18-20(13)4/h7-8H,5-6H2,1-4H3,(H,17,22)(H,23,24).
What are the key properties of 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)butylcarbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44823925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).