N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide

C21H17N3O4 — CID 987668

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide
SMILESCc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O4/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)16-12-14-8-6-7-11-17(14)28-21(16)27/h3-12H,1-2H3,(H,22,25)
InChIKeyBLVFBXQGQFQKFH-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.84
Rot. Bonds3

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide (PubChem CID 987668) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide
PubChem CID987668
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide
SMILESCc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O4/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)16-12-14-8-6-7-11-17(14)28-21(16)27/h3-12H,1-2H3,(H,22,25)
InChIKeyBLVFBXQGQFQKFH-UHFFFAOYSA-N
XLogP2.84
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide (CID 987668) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide is Cc1c(NC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide?
The InChIKey is BLVFBXQGQFQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)16-12-14-8-6-7-11-17(14)28-21(16)27/h3-12H,1-2H3,(H,22,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 987668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).