(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H24ClFN4O2 — CID 40732392

IUPAC(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C23H24ClFN4O2/c24-17-2-1-3-18(25)21(17)19-7-20(31-28-19)22(30)27-16-11-26-29(12-16)23-8-13-4-14(9-23)6-15(5-13)10-23/h1-3,11-15,20H,4-10H2,(H,27,30)/t13?,14?,15?,20-,23?/m0/s1
InChIKeyJCJPHKVFTVRRCB-XMGSFKNRSA-N
MW442.92 g/mol
LogP4.73
Rot. Bonds4

About (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40732392) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40732392
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C23H24ClFN4O2/c24-17-2-1-3-18(25)21(17)19-7-20(31-28-19)22(30)27-16-11-26-29(12-16)23-8-13-4-14(9-23)6-15(5-13)10-23/h1-3,11-15,20H,4-10H2,(H,27,30)/t13?,14?,15?,20-,23?/m0/s1
InChIKeyJCJPHKVFTVRRCB-XMGSFKNRSA-N
XLogP4.73
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40732414
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158036
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491280
3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489483
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
(5S)-3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093576
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093568

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40732392) is (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JCJPHKVFTVRRCB-XMGSFKNRSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c24-17-2-1-3-18(25)21(17)19-7-20(31-28-19)22(30)27-16-11-26-29(12-16)23-8-13-4-14(9-23)6-15(5-13)10-23/h1-3,11-15,20H,4-10H2,(H,27,30)/t13?,14?,15?,20-,23?/m0/s1.
What are the key properties of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 442.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40732392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).