3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine

C26H28N4O — CID 145217688

IUPAC3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine
SMILESCc1cccc(C(N)=O)c1-c1cc(-c2ccccc2)n[nH]1.NCCCc1ccccc1
InChIInChI=1S/C17H15N3O.C9H13N/c1-11-6-5-9-13(17(18)21)16(11)15-10-14(19-20-15)12-7-3-2-4-8-12;10-8-4-7-9-5-2-1-3-6-9/h2-10H,1H3,(H2,18,21)(H,19,20);1-3,5-6H,4,7-8,10H2
InChIKeyDTRNSFNVOAIEPJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.73
Rot. Bonds6

About 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine

3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine (PubChem CID 145217688) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine
PubChem CID145217688
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine
SMILESCc1cccc(C(N)=O)c1-c1cc(-c2ccccc2)n[nH]1.NCCCc1ccccc1
InChIInChI=1S/C17H15N3O.C9H13N/c1-11-6-5-9-13(17(18)21)16(11)15-10-14(19-20-15)12-7-3-2-4-8-12;10-8-4-7-9-5-2-1-3-6-9/h2-10H,1H3,(H2,18,21)(H,19,20);1-3,5-6H,4,7-8,10H2
InChIKeyDTRNSFNVOAIEPJ-UHFFFAOYSA-N
XLogP4.73
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine?
The IUPAC name of 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine (CID 145217688) is 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine.
What is the SMILES notation for 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine?
The canonical SMILES for 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine is Cc1cccc(C(N)=O)c1-c1cc(-c2ccccc2)n[nH]1.NCCCc1ccccc1.
What is the InChIKey of 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine?
The InChIKey is DTRNSFNVOAIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C9H13N/c1-11-6-5-9-13(17(18)21)16(11)15-10-14(19-20-15)12-7-3-2-4-8-12;10-8-4-7-9-5-2-1-3-6-9/h2-10H,1H3,(H2,18,21)(H,19,20);1-3,5-6H,4,7-8,10H2.
What are the key properties of 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine?
3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine has a molecular weight of 412.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-phenyl-1H-pyrazol-5-yl)benzamide;3-phenylpropan-1-amine is sourced from PubChem (CID 145217688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).