(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H16Cl2N4O2 — CID 95580324

IUPAC(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1cc(CCNC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cn1
InChIInChI=1S/C16H16Cl2N4O2/c1-22-9-10(8-20-22)4-5-19-16(23)15-7-14(21-24-15)12-3-2-11(17)6-13(12)18/h2-3,6,8-9,15H,4-5,7H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyOVDXJGUHVJRFMS-HNNXBMFYSA-N
MW367.24 g/mol
LogP2.58
Rot. Bonds5

About (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 95580324) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID95580324
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1cc(CCNC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cn1
InChIInChI=1S/C16H16Cl2N4O2/c1-22-9-10(8-20-22)4-5-19-16(23)15-7-14(21-24-15)12-3-2-11(17)6-13(12)18/h2-3,6,8-9,15H,4-5,7H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyOVDXJGUHVJRFMS-HNNXBMFYSA-N
XLogP2.58
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazole-5-carboxamide
CID 3241275
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3242359
N-[(4-chlorophenyl)methyl]-3-(1-ethyl-5-methyl-4-pyrazolyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3243731
N-benzyl-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45106313
N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095945
N-(3-chloro-4-fluorophenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095972
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 118755129
(5S)-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 125163116
3-(2-chloro-6-fluorophenyl)-N-[3-(1H-pyrazol-1-yl)propyl]-4,5-dihydro-5-isoxazolecarboxamide
CID 19491309
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide
CID 19491378
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493404
3-(4-fluorophenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4,5-dihydro-5-isoxazolecarboxamide
CID 19493469

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 95580324) is (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cn1cc(CCNC(=O)[C@@H]2CC(c3ccc(Cl)cc3Cl)=NO2)cn1.
What is the InChIKey of (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is OVDXJGUHVJRFMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c1-22-9-10(8-20-22)4-5-19-16(23)15-7-14(21-24-15)12-3-2-11(17)6-13(12)18/h2-3,6,8-9,15H,4-5,7H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 367.24 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,4-dichlorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95580324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).