4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

C11H11ClN4O — CID 54909727

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C11H11ClN4O/c12-10-5-14-16(7-10)6-8-1-3-9(4-2-8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15)
InChIKeyYCYUVFDJVVPRKE-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.68
Rot. Bonds3

About 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 54909727) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID54909727
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C11H11ClN4O/c12-10-5-14-16(7-10)6-8-1-3-9(4-2-8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15)
InChIKeyYCYUVFDJVVPRKE-UHFFFAOYSA-N
XLogP1.68
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

4-[(4-bromopyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909417
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
N'-hydroxy-4-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24708552
3-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 135971277
2-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]acetohydrazide
CID 105352212
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913324
3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970196
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
4-[(4-chloropyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323173
ethyl 3-bromo-1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 155754646

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (CID 54909727) is 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is YCYUVFDJVVPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-10-5-14-16(7-10)6-8-1-3-9(4-2-8)11(13)15-17/h1-5,7,17H,6H2,(H2,13,15).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 250.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 54909727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).