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

C20H18N4O4 — CID 25390529

IUPAC5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C20H18N4O4/c1-11-19(25)23-16-9-13(5-8-17(16)28-11)22-20(26)15-10-21-24-18(15)12-3-6-14(27-2)7-4-12/h3-11H,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyWTDUUSWCFNYNND-NSHDSACASA-N
MW378.39 g/mol
LogP3.06
Rot. Bonds4

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

5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide (PubChem CID 25390529) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide
PubChem CID25390529
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1
InChIInChI=1S/C20H18N4O4/c1-11-19(25)23-16-9-13(5-8-17(16)28-11)22-20(26)15-10-21-24-18(15)12-3-6-14(27-2)7-4-12/h3-11H,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyWTDUUSWCFNYNND-NSHDSACASA-N
XLogP3.06
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422
3-methoxy-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145079
N-(3-bromophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78836023
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145369
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
5-(4-fluorophenyl)-N-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17487935
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide (CID 25390529) is 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide is COc1ccc(-c2[nH]ncc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is WTDUUSWCFNYNND-NSHDSACASA-N. The full InChI is InChI=1S/C20H18N4O4/c1-11-19(25)23-16-9-13(5-8-17(16)28-11)22-20(26)15-10-21-24-18(15)12-3-6-14(27-2)7-4-12/h3-11H,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t11-/m0/s1.
What are the key properties of 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide?
5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 25390529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).