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

C20H20Cl2N4O2 — CID 19393174

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2noc3c2CC(C)CC3)nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-11-3-6-17-14(7-11)19(25-28-17)20(27)23-18-8-12(2)26(24-18)10-13-4-5-15(21)16(22)9-13/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,24,27)
InChIKeyFNWCLCFHNDJYPL-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.91
Rot. Bonds4

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

N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19393174) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19393174
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2noc3c2CC(C)CC3)nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-11-3-6-17-14(7-11)19(25-28-17)20(27)23-18-8-12(2)26(24-18)10-13-4-5-15(21)16(22)9-13/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,24,27)
InChIKeyFNWCLCFHNDJYPL-UHFFFAOYSA-N
XLogP4.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485961
(5R)-5-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 28886755
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19392903
5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19286649
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19393006
2-(4-chlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19392908
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 19392905
5-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 19393131

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19393174) is N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1cc(NC(=O)c2noc3c2CC(C)CC3)nn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is FNWCLCFHNDJYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-11-3-6-17-14(7-11)19(25-28-17)20(27)23-18-8-12(2)26(24-18)10-13-4-5-15(21)16(22)9-13/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,23,24,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).