3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

C13H16N4O — CID 57368832

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)n(Cc2cccc(C(N)=NO)c2)n1
InChIInChI=1S/C13H16N4O/c1-9-6-10(2)17(15-9)8-11-4-3-5-12(7-11)13(14)16-18/h3-7,18H,8H2,1-2H3,(H2,14,16)
InChIKeyNGBOLHCXGNMUHM-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.64
Rot. Bonds3

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 57368832) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID57368832
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(C)n(Cc2cccc(C(N)=NO)c2)n1
InChIInChI=1S/C13H16N4O/c1-9-6-10(2)17(15-9)8-11-4-3-5-12(7-11)13(14)16-18/h3-7,18H,8H2,1-2H3,(H2,14,16)
InChIKeyNGBOLHCXGNMUHM-UHFFFAOYSA-N
XLogP1.64
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.64
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

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[(3-methylphenyl)methoxy]benzenecarboximidamide
CID 75264642
N'-hydroxy-3-[(3-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 77037603
1-(diaminomethylidene)-2-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]guanidine
CID 168604101
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methoxy]benzenecarboximidamide
CID 126805497
N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
CID 24708897
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
methyl 2-[[(Z)-[amino-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylidene]amino]oxymethyl]-1,3-oxazole-4-carboxylate
CID 154864812
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969801
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (CID 57368832) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(C)n(Cc2cccc(C(N)=NO)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NGBOLHCXGNMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-6-10(2)17(15-9)8-11-4-3-5-12(7-11)13(14)16-18/h3-7,18H,8H2,1-2H3,(H2,14,16).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 244.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 57368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).