N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C20H22N4O2 — CID 3242754

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-14-7-9-15(10-8-14)13-24-12-11-18(22-24)21-20(25)19-16-5-3-2-4-6-17(16)26-23-19/h7-12H,2-6,13H2,1H3,(H,21,22,25)
InChIKeyQOEZQZACWCYCAQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.75
Rot. Bonds4

About N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3242754) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3242754
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-14-7-9-15(10-8-14)13-24-12-11-18(22-24)21-20(25)19-16-5-3-2-4-6-17(16)26-23-19/h7-12H,2-6,13H2,1H3,(H,21,22,25)
InChIKeyQOEZQZACWCYCAQ-UHFFFAOYSA-N
XLogP3.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241026
5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5-phenyl-3-isoxazolecarboxamide
CID 1253408
5-(4-bromophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3237061
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3239873
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3241373
N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3243280
5-(4-fluorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3244953
5-isopropyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-3-isoxazolecarboxamide
CID 5308341
(5-methylisoxazol-3-yl)-N-{1-[(4-methylphenyl)methyl]pyrazol-3-yl}carboxamide
CID 9551033
[5-(3,4-dichlorophenyl)isoxazol-3-yl]-N-{1-[(4-methylphenyl)methyl]pyrazol-3-y l}carboxamide
CID 15988705
5-Amino-3-(5-phenyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazole-4-carboxamide
CID 137633642

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3242754) is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCCC4)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is QOEZQZACWCYCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-7-9-15(10-8-14)13-24-12-11-18(22-24)21-20(25)19-16-5-3-2-4-6-17(16)26-23-19/h7-12H,2-6,13H2,1H3,(H,21,22,25).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.75, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3242754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).