N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide

C11H11N5O2 — CID 55182109

IUPACN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C11H11N5O2/c12-10(16-18)7-1-3-9(4-2-7)15-11(17)8-5-13-14-6-8/h1-6,18H,(H2,12,16)(H,13,14)(H,15,17)
InChIKeyCPQGHMCXMDDKMV-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.76
Rot. Bonds3

About N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide

N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 55182109) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide
PubChem CID55182109
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C11H11N5O2/c12-10(16-18)7-1-3-9(4-2-7)15-11(17)8-5-13-14-6-8/h1-6,18H,(H2,12,16)(H,13,14)(H,15,17)
InChIKeyCPQGHMCXMDDKMV-UHFFFAOYSA-N
XLogP0.76
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.76
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-[4-(carbamoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 60786492
N-(4-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532863
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pyridin-4-ylbenzamide
CID 58946084
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 103121322
5-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786337
N-[4-(3-amino-3-oxopropoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 60975452
2,6-dihydroxy-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107690793
5-(N'-hydroxycarbamimidoyl)-N-phenylpyridine-2-carboxamide
CID 77005403
N-[4-[1-(methylamino)ethyl]phenyl]-1H-pyrazole-4-carboxamide
CID 63085076
N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60787828
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide (CID 55182109) is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide is N/C(=N/O)c1ccc(NC(=O)c2cn[nH]c2)cc1.
What is the InChIKey of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is CPQGHMCXMDDKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-10(16-18)7-1-3-9(4-2-7)15-11(17)8-5-13-14-6-8/h1-6,18H,(H2,12,16)(H,13,14)(H,15,17).
What are the key properties of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide?
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 55182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).