N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine

C21H21N3O2 — CID 15461756

IUPACN-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine
SMILESCOc1ccc(-n2nc(C#CC(C)NO)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-4-7-17(8-5-15)21-14-18(9-6-16(2)23-25)22-24(21)19-10-12-20(26-3)13-11-19/h4-5,7-8,10-14,16,23,25H,1-3H3
InChIKeyQFSHKGFFLWOYMO-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.58
Rot. Bonds4

About N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine

N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine (PubChem CID 15461756) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine
PubChem CID15461756
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine
SMILESCOc1ccc(-n2nc(C#CC(C)NO)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O2/c1-15-4-7-17(8-5-15)21-14-18(9-6-16(2)23-25)22-24(21)19-10-12-20(26-3)13-11-19/h4-5,7-8,10-14,16,23,25H,1-3H3
InChIKeyQFSHKGFFLWOYMO-UHFFFAOYSA-N
XLogP3.58
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine?
The IUPAC name of N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine (CID 15461756) is N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine.
What is the SMILES notation for N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine?
The canonical SMILES for N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine is COc1ccc(-n2nc(C#CC(C)NO)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine?
The InChIKey is QFSHKGFFLWOYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-4-7-17(8-5-15)21-14-18(9-6-16(2)23-25)22-24(21)19-10-12-20(26-3)13-11-19/h4-5,7-8,10-14,16,23,25H,1-3H3.
What are the key properties of N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine?
N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine has a molecular weight of 347.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]but-3-yn-2-yl]hydroxylamine is sourced from PubChem (CID 15461756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).