N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C23H29ClN4O2 — CID 19442275

IUPACN-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)noc2C)c(C)c1Cl
InChIInChI=1S/C23H29ClN4O2/c1-13(17-8-10-18(11-9-17)23(5,6)7)25-22(29)21-19(16(4)30-27-21)12-28-15(3)20(24)14(2)26-28/h8-11,13H,12H2,1-7H3,(H,25,29)
InChIKeyNRTMSSIBLSYQIQ-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.29
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19442275) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19442275
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)noc2C)c(C)c1Cl
InChIInChI=1S/C23H29ClN4O2/c1-13(17-8-10-18(11-9-17)23(5,6)7)25-22(29)21-19(16(4)30-27-21)12-28-15(3)20(24)14(2)26-28/h8-11,13H,12H2,1-7H3,(H,25,29)
InChIKeyNRTMSSIBLSYQIQ-UHFFFAOYSA-N
XLogP5.29
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19442267
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181
N-[1-(4-tert-butylphenyl)ethyl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443024
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442219
N-[1-(4-tert-butylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17218074
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082816
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442268
N-[1-(4-tert-butylphenyl)ethyl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492614
methyl 2-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19442251
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19441991
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442151
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 19448493

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19442275) is N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2c(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)noc2C)c(C)c1Cl.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NRTMSSIBLSYQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-13(17-8-10-18(11-9-17)23(5,6)7)25-22(29)21-19(16(4)30-27-21)12-28-15(3)20(24)14(2)26-28/h8-11,13H,12H2,1-7H3,(H,25,29).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).