1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

C26H30N4O2 — CID 110230416

IUPAC1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H30N4O2/c1-3-14-29-15-16-30(26(32)24-12-13-27-28(24)2)19-23(25(29)31)18-20-8-7-11-22(17-20)21-9-5-4-6-10-21/h4-13,17,23H,3,14-16,18-19H2,1-2H3
InChIKeyUWDDDCOUHQBKBJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.64
Rot. Bonds6

About 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one

1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 110230416) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID110230416
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccnn2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H30N4O2/c1-3-14-29-15-16-30(26(32)24-12-13-27-28(24)2)19-23(25(29)31)18-20-8-7-11-22(17-20)21-9-5-4-6-10-21/h4-13,17,23H,3,14-16,18-19H2,1-2H3
InChIKeyUWDDDCOUHQBKBJ-UHFFFAOYSA-N
XLogP3.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 110230416) is 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccnn2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is UWDDDCOUHQBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-14-29-15-16-30(26(32)24-12-13-27-28(24)2)19-23(25(29)31)18-20-8-7-11-22(17-20)21-9-5-4-6-10-21/h4-13,17,23H,3,14-16,18-19H2,1-2H3.
What are the key properties of 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 430.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110230416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).