2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H20BrN7O3 — CID 19501963

IUPAC2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(Cn2nc(C)c(NC(=O)c3ccn(CC(=O)O)n3)c2C)c(C)c1Br
InChIInChI=1S/C17H20BrN7O3/c1-9-15(18)11(3)24(20-9)8-25-12(4)16(10(2)21-25)19-17(28)13-5-6-23(22-13)7-14(26)27/h5-6H,7-8H2,1-4H3,(H,19,28)(H,26,27)
InChIKeySQUZHTNBVZSUSQ-UHFFFAOYSA-N
MW450.30 g/mol
LogP2.11
Rot. Bonds6

About 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19501963) has the molecular formula C17H20BrN7O3 and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19501963
Molecular FormulaC17H20BrN7O3
Molecular Weight450.30 g/mol
Exact Mass449.08
IUPAC Name2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1nn(Cn2nc(C)c(NC(=O)c3ccn(CC(=O)O)n3)c2C)c(C)c1Br
InChIInChI=1S/C17H20BrN7O3/c1-9-15(18)11(3)24(20-9)8-25-12(4)16(10(2)21-25)19-17(28)13-5-6-23(22-13)7-14(26)27/h5-6H,7-8H2,1-4H3,(H,19,28)(H,26,27)
InChIKeySQUZHTNBVZSUSQ-UHFFFAOYSA-N
XLogP2.11
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19337746
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406173
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
2-[3-[(3,5-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500034
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19264331
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19501963) is 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1nn(Cn2nc(C)c(NC(=O)c3ccn(CC(=O)O)n3)c2C)c(C)c1Br.
What is the InChIKey of 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is SQUZHTNBVZSUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN7O3/c1-9-15(18)11(3)24(20-9)8-25-12(4)16(10(2)21-25)19-17(28)13-5-6-23(22-13)7-14(26)27/h5-6H,7-8H2,1-4H3,(H,19,28)(H,26,27).
What are the key properties of 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 450.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19501963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).