N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

C18H17N3O — CID 2423892

IUPACN-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NO)cc1C
InChIInChI=1S/C18H17N3O/c1-13-8-9-15(10-14(13)2)18-16(11-19-22)12-21(20-18)17-6-4-3-5-7-17/h3-12,22H,1-2H3
InChIKeyKBTWNAQRMLFCBK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.96
Rot. Bonds3

About N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 2423892) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID2423892
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC NameN-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NO)cc1C
InChIInChI=1S/C18H17N3O/c1-13-8-9-15(10-14(13)2)18-16(11-19-22)12-21(20-18)17-6-4-3-5-7-17/h3-12,22H,1-2H3
InChIKeyKBTWNAQRMLFCBK-UHFFFAOYSA-N
XLogP3.96
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 171150923
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075461
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
N-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423837
1-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]imidazolidine-2,4-dione
CID 9351336
6-amino-1-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylpyridin-2-one
CID 9025080
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
N-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 740208
2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 34881763
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
3-(3,4-dimethylphenyl)-N-methoxy-N-methyl-1-phenylpyrazole-4-carboxamide
CID 43007655
1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine
CID 138374021

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 2423892) is N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is Cc1ccc(-c2nn(-c3ccccc3)cc2C=NO)cc1C.
What is the InChIKey of N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is KBTWNAQRMLFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-8-9-15(10-14(13)2)18-16(11-19-22)12-21(20-18)17-6-4-3-5-7-17/h3-12,22H,1-2H3.
What are the key properties of N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 291.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 2423892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).