5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C25H32N4O2 — CID 3244774

IUPAC5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C
InChIInChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
InChIKeyGORNLTHDLLQRCG-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.25
Rot. Bonds4

About 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3244774) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3244774
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C
InChIInChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30)
InChIKeyGORNLTHDLLQRCG-UHFFFAOYSA-N
XLogP5.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3244774) is 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C.
What is the InChIKey of 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is GORNLTHDLLQRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-15-9-7-8-10-18(15)14-29-17(3)22(16(2)27-29)26-24(30)23-20-13-19(25(4,5)6)11-12-21(20)31-28-23/h7-10,19H,11-14H2,1-6H3,(H,26,30).
What are the key properties of 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 420.56 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 5-tert-butyl-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3244774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).