(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C20H16ClN3O4 — CID 34702117

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C20H16ClN3O4/c1-13-15(19(21)24(22-13)14-7-3-2-4-8-14)12-27-18(25)11-23-16-9-5-6-10-17(16)28-20(23)26/h2-10H,11-12H2,1H3
InChIKeyBSCRUXJNJDPITL-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.49
Rot. Bonds5

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 34702117) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID34702117
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C20H16ClN3O4/c1-13-15(19(21)24(22-13)14-7-3-2-4-8-14)12-27-18(25)11-23-16-9-5-6-10-17(16)28-20(23)26/h2-10H,11-12H2,1H3
InChIKeyBSCRUXJNJDPITL-UHFFFAOYSA-N
XLogP3.49
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Chlorophenyl)-3-trifluoromethyl-5-(3-methyl-2-oxo-3H-benzoxazole-6-yl)-1H-pyrazole
CID 46912219
Tert-butyl 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylate
CID 73296545
tert-butyl-3-((5-(4-chlorophenyl)-1-(2-methoxyphenyl)-1H-pyrazol-3-yl)oxy)azetidine-1-carboxylate
CID 73297015
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 16284785
3-[[(3,5-Dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892226
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9140649
N-{[1-(4-Chlorophenyl)-5-(3-fluorophenoxy)-3-methyl-1H-pyrazol-4-YL]methyl}-2-methoxy-N-(2-methoxyethyl)acetamide
CID 45981845
N-{[1-(4-Chlorophenyl)-5-(3-fluorophenoxy)-3-methyl-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)propanamide
CID 51068827
N-{[1-(4-Chlorophenyl)-5-(3-fluorophenoxy)-3-methyl-1H-pyrazol-4-YL]methyl}-2-methyl-N-[(oxolan-2-YL)methyl]propanamide
CID 51068842
N-{[1-(4-Chlorophenyl)-5-(3-fluorophenoxy)-3-methyl-1H-pyrazol-4-YL]methyl}-N-[(oxolan-2-YL)methyl]propanamide
CID 51068844
N-{[1-(4-Chlorophenyl)-5-(3-fluorophenoxy)-3-methyl-1H-pyrazol-4-YL]methyl}-2-methoxy-N-[(oxolan-2-YL)methyl]acetamide
CID 51068850
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55356178

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 34702117) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is BSCRUXJNJDPITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-13-15(19(21)24(22-13)14-7-3-2-4-8-14)12-27-18(25)11-23-16-9-5-6-10-17(16)28-20(23)26/h2-10H,11-12H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 397.82 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 34702117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).