N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide

C12H12BrN5O2 — CID 107800573

IUPACN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C12H12BrN5O2/c1-6-9(5-15-17-6)12(19)16-10-4-7(13)2-3-8(10)11(14)18-20/h2-5,20H,1H3,(H2,14,18)(H,15,17)(H,16,19)
InChIKeyFZBNRAWWEFFTJY-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.83
Rot. Bonds3

About N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 107800573) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID107800573
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C12H12BrN5O2/c1-6-9(5-15-17-6)12(19)16-10-4-7(13)2-3-8(10)11(14)18-20/h2-5,20H,1H3,(H2,14,18)(H,15,17)(H,16,19)
InChIKeyFZBNRAWWEFFTJY-UHFFFAOYSA-N
XLogP1.83
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
CID 107800715
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
CID 107800572
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpyridine-2-carboxamide
CID 107800735
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688
2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
CID 136776120
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-(2-bromo-5-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103754876
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
CID 107800689
N-(5-bromo-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43806257

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 107800573) is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is FZBNRAWWEFFTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-6-9(5-15-17-6)12(19)16-10-4-7(13)2-3-8(10)11(14)18-20/h2-5,20H,1H3,(H2,14,18)(H,15,17)(H,16,19).
What are the key properties of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 338.17 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107800573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).