N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H25ClN4O3 — CID 171134097

IUPACN-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(NC(=O)c2noc3c2CCCC3C)c1C
InChIInChI=1S/C22H25ClN4O3/c1-12-6-5-7-17-20(26-30-21(12)17)22(28)24-19-13(2)25-27(14(19)3)11-15-10-16(23)8-9-18(15)29-4/h8-10,12H,5-7,11H2,1-4H3,(H,24,28)
InChIKeyQJDBXWNXOUHNBQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.89
Rot. Bonds5

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

N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 171134097) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID171134097
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(Cl)cc1Cn1nc(C)c(NC(=O)c2noc3c2CCCC3C)c1C
InChIInChI=1S/C22H25ClN4O3/c1-12-6-5-7-17-20(26-30-21(12)17)22(28)24-19-13(2)25-27(14(19)3)11-15-10-16(23)8-9-18(15)29-4/h8-10,12H,5-7,11H2,1-4H3,(H,24,28)
InChIKeyQJDBXWNXOUHNBQ-UHFFFAOYSA-N
XLogP4.89
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140579
5-tert-butyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19341378
N-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140753
5-chloro-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19408223
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17253368
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3240435
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647441
5-(3,4-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 22427442
N-(5-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 4048569
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 171134097) is N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1ccc(Cl)cc1Cn1nc(C)c(NC(=O)c2noc3c2CCCC3C)c1C.
What is the InChIKey of N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is QJDBXWNXOUHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-12-6-5-7-17-20(26-30-21(12)17)22(28)24-19-13(2)25-27(14(19)3)11-15-10-16(23)8-9-18(15)29-4/h8-10,12H,5-7,11H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171134097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).