N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide

C12H12BrN5O2 — CID 107790494

IUPACN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)cn1
InChIInChI=1S/C12H12BrN5O2/c1-18-6-8(5-15-18)12(19)16-10-3-2-7(4-9(10)13)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyGHAKRNHJLMWQIF-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.53
Rot. Bonds3

About N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide

N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 107790494) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID107790494
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC NameN-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)cn1
InChIInChI=1S/C12H12BrN5O2/c1-18-6-8(5-15-18)12(19)16-10-3-2-7(4-9(10)13)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyGHAKRNHJLMWQIF-UHFFFAOYSA-N
XLogP1.53
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide 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

ethyl 3-bromo-4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43623829
N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 82685683
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-(2-bromo-5-methylphenyl)-1-methylpyrazole-4-carboxamide
CID 82757494
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-(2-amino-4-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 28742303
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3,3-dimethylbutanamide
CID 107790380
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
N-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
N-(2-bromo-4-fluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333248

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide (CID 107790494) is N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2Br)cn1.
What is the InChIKey of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is GHAKRNHJLMWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-18-6-8(5-15-18)12(19)16-10-3-2-7(4-9(10)13)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19).
What are the key properties of N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 338.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 107790494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).