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

C18H17N5O4 — CID 153484058

IUPAC1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O4/c1-23-11-13(16(22-23)12-5-3-2-4-6-12)17(25)20-9-14(24)18(26)21-10-15-19-7-8-27-15/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,26)
InChIKeyRFQPEMKNLIVZBP-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.69
Rot. Bonds7

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

1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 153484058) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide
PubChem CID153484058
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O4/c1-23-11-13(16(22-23)12-5-3-2-4-6-12)17(25)20-9-14(24)18(26)21-10-15-19-7-8-27-15/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,26)
InChIKeyRFQPEMKNLIVZBP-UHFFFAOYSA-N
XLogP0.69
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.69
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-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide (CID 153484058) is 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(=O)C(=O)NCc2ncco2)c(-c2ccccc2)n1.
What is the InChIKey of 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is RFQPEMKNLIVZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-23-11-13(16(22-23)12-5-3-2-4-6-12)17(25)20-9-14(24)18(26)21-10-15-19-7-8-27-15/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,26).
What are the key properties of 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide?
1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(1,3-oxazol-2-ylmethylamino)-2,3-dioxopropyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 153484058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).