4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid

C13H16BrN5O3 — CID 19500308

IUPAC4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)c2cn(C)nc2C(=O)O)cc1Br
InChIInChI=1S/C13H16BrN5O3/c1-8-10(14)7-19(16-8)5-3-4-15-12(20)9-6-18(2)17-11(9)13(21)22/h6-7H,3-5H2,1-2H3,(H,15,20)(H,21,22)
InChIKeySDWPGEOCZGMSAW-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.21
Rot. Bonds6

About 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19500308) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19500308
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)c2cn(C)nc2C(=O)O)cc1Br
InChIInChI=1S/C13H16BrN5O3/c1-8-10(14)7-19(16-8)5-3-4-15-12(20)9-6-18(2)17-11(9)13(21)22/h6-7H,3-5H2,1-2H3,(H,15,20)(H,21,22)
InChIKeySDWPGEOCZGMSAW-UHFFFAOYSA-N
XLogP1.21
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19329942
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
1-methyl-4-(3-morpholin-4-ylpropylcarbamoyl)pyrazole-3-carboxylic acid
CID 19624113
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
2-[5-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482587
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(4-chlorobenzoyl)benzamide
CID 19329951

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19500308) is 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid is Cc1nn(CCCNC(=O)c2cn(C)nc2C(=O)O)cc1Br.
What is the InChIKey of 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SDWPGEOCZGMSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-8-10(14)7-19(16-8)5-3-4-15-12(20)9-6-18(2)17-11(9)13(21)22/h6-7H,3-5H2,1-2H3,(H,15,20)(H,21,22).
What are the key properties of 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19500308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).