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

C19H20N4O2 — CID 3240588

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1
InChIInChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)12-23-11-10-17(21-23)20-19(24)18-15-4-2-3-5-16(15)25-22-18/h6-11H,2-5,12H2,1H3,(H,20,21,24)
InChIKeyYUGLJXVSUFGPLN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.36
Rot. Bonds4

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

N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3240588) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3240588
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1
InChIInChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)12-23-11-10-17(21-23)20-19(24)18-15-4-2-3-5-16(15)25-22-18/h6-11H,2-5,12H2,1H3,(H,20,21,24)
InChIKeyYUGLJXVSUFGPLN-UHFFFAOYSA-N
XLogP3.36
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3240588) is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is YUGLJXVSUFGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)12-23-11-10-17(21-23)20-19(24)18-15-4-2-3-5-16(15)25-22-18/h6-11H,2-5,12H2,1H3,(H,20,21,24).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 336.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3240588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).