N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide

C22H22N4O3 — CID 99714129

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O3/c1-13(2)19-12-18(25-26(19)16-7-5-4-6-8-16)22(28)23-15-9-10-20-17(11-15)24-21(27)14(3)29-20/h4-14H,1-3H3,(H,23,28)(H,24,27)/t14-/m0/s1
InChIKeyBLGKRTXBJFWJTF-AWEZNQCLSA-N
MW390.44 g/mol
LogP3.97
Rot. Bonds4

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 99714129) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID99714129
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O3/c1-13(2)19-12-18(25-26(19)16-7-5-4-6-8-16)22(28)23-15-9-10-20-17(11-15)24-21(27)14(3)29-20/h4-14H,1-3H3,(H,23,28)(H,24,27)/t14-/m0/s1
InChIKeyBLGKRTXBJFWJTF-AWEZNQCLSA-N
XLogP3.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 41251415
3-cyclopropyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylpyrazole-5-carboxamide
CID 9437881
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 51592806
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 102557711
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46524350
1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
CID 84938380
5-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43051600

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide (CID 99714129) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)nn1-c1ccccc1.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is BLGKRTXBJFWJTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)19-12-18(25-26(19)16-7-5-4-6-8-16)22(28)23-15-9-10-20-17(11-15)24-21(27)14(3)29-20/h4-14H,1-3H3,(H,23,28)(H,24,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 99714129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).