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

C23H24Cl2N4O2 — CID 40732414

IUPAC(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C23H24Cl2N4O2/c24-18-2-1-16(6-19(18)25)20-7-21(31-28-20)22(30)27-17-11-26-29(12-17)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,11-15,21H,3-5,7-10H2,(H,27,30)/t13?,14?,15?,21-,23?/m0/s1
InChIKeyYRALVZFOGBUVQU-QOHNVZPGSA-N
MW459.38 g/mol
LogP5.25
Rot. Bonds4

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

(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40732414) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40732414
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Name(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C23H24Cl2N4O2/c24-18-2-1-16(6-19(18)25)20-7-21(31-28-20)22(30)27-17-11-26-29(12-17)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,11-15,21H,3-5,7-10H2,(H,27,30)/t13?,14?,15?,21-,23?/m0/s1
InChIKeyYRALVZFOGBUVQU-QOHNVZPGSA-N
XLogP5.25
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40732392
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491606
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(4-chlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249101
(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7259888
(5R)-3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302191
N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride
CID 136962136
N-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491428
methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
CID 55670977
N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158098

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40732414) is (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YRALVZFOGBUVQU-QOHNVZPGSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c24-18-2-1-16(6-19(18)25)20-7-21(31-28-20)22(30)27-17-11-26-29(12-17)23-8-13-3-14(9-23)5-15(4-13)10-23/h1-2,6,11-15,21H,3-5,7-10H2,(H,27,30)/t13?,14?,15?,21-,23?/m0/s1.
What are the key properties of (5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 5.25, 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-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40732414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).