N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H17ClN4O3 — CID 87007087

IUPACN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C20H17ClN4O3/c21-14-5-3-6-15(20(14)25-11-4-10-22-25)23-18(26)9-12-24-16-7-1-2-8-17(16)28-13-19(24)27/h1-8,10-11H,9,12-13H2,(H,23,26)
InChIKeyOKFRBIGAOWRWAY-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.28
Rot. Bonds5

About N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 87007087) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID87007087
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C20H17ClN4O3/c21-14-5-3-6-15(20(14)25-11-4-10-22-25)23-18(26)9-12-24-16-7-1-2-8-17(16)28-13-19(24)27/h1-8,10-11H,9,12-13H2,(H,23,26)
InChIKeyOKFRBIGAOWRWAY-UHFFFAOYSA-N
XLogP3.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylphenyl)propanamide
CID 17488541
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 26813897
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)pentanamide
CID 60933767
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610830
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78837203
N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-[2-(4-methylphenoxy)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285561
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55664250

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 87007087) is N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is OKFRBIGAOWRWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c21-14-5-3-6-15(20(14)25-11-4-10-22-25)23-18(26)9-12-24-16-7-1-2-8-17(16)28-13-19(24)27/h1-8,10-11H,9,12-13H2,(H,23,26).
What are the key properties of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 396.83 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 87007087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).