4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H19ClN4O3 — CID 17494496

IUPAC4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H19ClN4O3/c26-17-12-10-16(11-13-17)19-14-21(30(28-19)18-6-2-1-3-7-18)25(32)29-15-23(24(27)31)33-22-9-5-4-8-20(22)29/h1-14,23H,15H2,(H2,27,31)
InChIKeyDRLOXVSEBNUOFM-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.09
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17494496) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17494496
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H19ClN4O3/c26-17-12-10-16(11-13-17)19-14-21(30(28-19)18-6-2-1-3-7-18)25(32)29-15-23(24(27)31)33-22-9-5-4-8-20(22)29/h1-14,23H,15H2,(H2,27,31)
InChIKeyDRLOXVSEBNUOFM-UHFFFAOYSA-N
XLogP4.09
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17494496) is 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DRLOXVSEBNUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c26-17-12-10-16(11-13-17)19-14-21(30(28-19)18-6-2-1-3-7-18)25(32)29-15-23(24(27)31)33-22-9-5-4-8-20(22)29/h1-14,23H,15H2,(H2,27,31).
What are the key properties of 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).