1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide

C25H23N5O4 — CID 134397058

IUPAC1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C25H23N5O4/c1-30-16-19(22(29-30)18-10-6-3-7-11-18)24(32)28-20(14-17-8-4-2-5-9-17)23(31)25(33)27-15-21-26-12-13-34-21/h2-13,16,20H,14-15H2,1H3,(H,27,33)(H,28,32)
InChIKeyHBAIYGJUJIUCRD-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.30
Rot. Bonds9

About 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide

1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide (PubChem CID 134397058) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
PubChem CID134397058
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C25H23N5O4/c1-30-16-19(22(29-30)18-10-6-3-7-11-18)24(32)28-20(14-17-8-4-2-5-9-17)23(31)25(33)27-15-21-26-12-13-34-21/h2-13,16,20H,14-15H2,1H3,(H,27,33)(H,28,32)
InChIKeyHBAIYGJUJIUCRD-UHFFFAOYSA-N
XLogP2.30
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide (CID 134397058) is 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1.
What is the InChIKey of 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is HBAIYGJUJIUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-30-16-19(22(29-30)18-10-6-3-7-11-18)24(32)28-20(14-17-8-4-2-5-9-17)23(31)25(33)27-15-21-26-12-13-34-21/h2-13,16,20H,14-15H2,1H3,(H,27,33)(H,28,32).
What are the key properties of 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134397058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).