1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide

C22H22N4O3 — CID 84938380

IUPAC1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C22H22N4O3/c1-13-20(14(2)26(25-13)12-16-7-5-4-6-8-16)22(28)23-17-9-10-19-18(11-17)24-21(27)15(3)29-19/h4-11,15H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyMFNBWIBFOHCEOE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.52
Rot. Bonds4

About 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide

1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide (PubChem CID 84938380) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
PubChem CID84938380
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C22H22N4O3/c1-13-20(14(2)26(25-13)12-16-7-5-4-6-8-16)22(28)23-17-9-10-19-18(11-17)24-21(27)15(3)29-19/h4-11,15H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyMFNBWIBFOHCEOE-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 26313603
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 9179547
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
3-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9146698

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide (CID 84938380) is 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
The InChIKey is MFNBWIBFOHCEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-20(14(2)26(25-13)12-16-7-5-4-6-8-16)22(28)23-17-9-10-19-18(11-17)24-21(27)15(3)29-19/h4-11,15H,12H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide?
1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 84938380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).