(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H19N3O4 — CID 16571840

IUPAC(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H19N3O4/c25-20-15-27-19-5-2-1-4-18(19)23(20)13-10-21(26)28-14-16-6-8-17(9-7-16)24-12-3-11-22-24/h1-9,11-12H,10,13-15H2
InChIKeyJGINQUDPPMDNFP-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.73
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 16571840) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID16571840
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H19N3O4/c25-20-15-27-19-5-2-1-4-18(19)23(20)13-10-21(26)28-14-16-6-8-17(9-7-16)24-12-3-11-22-24/h1-9,11-12H,10,13-15H2
InChIKeyJGINQUDPPMDNFP-UHFFFAOYSA-N
XLogP2.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 35622961
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55543753
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737415
ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55394557

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 16571840) is (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(CCN1C(=O)COc2ccccc21)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is JGINQUDPPMDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20-15-27-19-5-2-1-4-18(19)23(20)13-10-21(26)28-14-16-6-8-17(9-7-16)24-12-3-11-22-24/h1-9,11-12H,10,13-15H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 377.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 16571840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).