4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H14BrN5O3 — CID 19498606

IUPAC4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2ccc(Cn3cc(Br)cn3)cc2)c(C(=O)O)n1
InChIInChI=1S/C16H14BrN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-4-2-10(3-5-12)7-22-8-11(17)6-18-22/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyVIIAFULXDHCXJU-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.38
Rot. Bonds5

About 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498606) has the molecular formula C16H14BrN5O3 and a molecular weight of 404.22 g/mol. Its IUPAC name is 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498606
Molecular FormulaC16H14BrN5O3
Molecular Weight404.22 g/mol
Exact Mass403.03
IUPAC Name4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2ccc(Cn3cc(Br)cn3)cc2)c(C(=O)O)n1
InChIInChI=1S/C16H14BrN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-4-2-10(3-5-12)7-22-8-11(17)6-18-22/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyVIIAFULXDHCXJU-UHFFFAOYSA-N
XLogP2.38
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic 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

4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498483
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823365
1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
CID 19500424
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
CID 168521847
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
1-methyl-3-N,4-N-bis(4-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097610

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498606) is 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2ccc(Cn3cc(Br)cn3)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VIIAFULXDHCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-4-2-10(3-5-12)7-22-8-11(17)6-18-22/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 404.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).