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

C21H24N4O2 — CID 3237784

IUPACN-[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)c2noc3c2CCCC3)c1C
InChIInChI=1S/C21H24N4O2/c1-13-8-4-5-9-16(13)12-25-15(3)19(14(2)23-25)22-21(26)20-17-10-6-7-11-18(17)27-24-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,26)
InChIKeyDHNBGUDKMGZVMD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.98
Rot. Bonds4

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

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3237784) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3237784
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[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)c2noc3c2CCCC3)c1C
InChIInChI=1S/C21H24N4O2/c1-13-8-4-5-9-16(13)12-25-15(3)19(14(2)23-25)22-21(26)20-17-10-6-7-11-18(17)27-24-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,26)
InChIKeyDHNBGUDKMGZVMD-UHFFFAOYSA-N
XLogP3.98
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3237784) is 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 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 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)c2noc3c2CCCC3)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is DHNBGUDKMGZVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13-8-4-5-9-16(13)12-25-15(3)19(14(2)23-25)22-21(26)20-17-10-6-7-11-18(17)27-24-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,26).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
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 364.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 3237784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).