1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide

C20H16F2N4O3 — CID 124617837

IUPAC1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccn(-c2ccc(F)cc2F)n1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H16F2N4O3/c1-11(12-2-5-18-16(8-12)24-19(27)10-29-18)23-20(28)15-6-7-26(25-15)17-4-3-13(21)9-14(17)22/h2-9,11H,10H2,1H3,(H,23,28)(H,24,27)/t11-/m1/s1
InChIKeyXMHXFXZERLMGJW-LLVKDONJSA-N
MW398.37 g/mol
LogP2.97
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide

1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 124617837) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide
PubChem CID124617837
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccn(-c2ccc(F)cc2F)n1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H16F2N4O3/c1-11(12-2-5-18-16(8-12)24-19(27)10-29-18)23-20(28)15-6-7-26(25-15)17-4-3-13(21)9-14(17)22/h2-9,11H,10H2,1H3,(H,23,28)(H,24,27)/t11-/m1/s1
InChIKeyXMHXFXZERLMGJW-LLVKDONJSA-N
XLogP2.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94145915
1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86856244
5,5-dioxo-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-2-carboxamide
CID 136877619
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
CID 46199761
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide (CID 124617837) is 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1ccn(-c2ccc(F)cc2F)n1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is XMHXFXZERLMGJW-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-11(12-2-5-18-16(8-12)24-19(27)10-29-18)23-20(28)15-6-7-26(25-15)17-4-3-13(21)9-14(17)22/h2-9,11H,10H2,1H3,(H,23,28)(H,24,27)/t11-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 124617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).