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

C21H23ClN4O2 — CID 3239448

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H23ClN4O2/c1-13-19(14(2)26(24-13)12-15-8-6-7-10-17(15)22)23-21(27)20-16-9-4-3-5-11-18(16)28-25-20/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,23,27)
InChIKeyJRVGULIWMJRXKQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.71
Rot. Bonds4

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

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3239448) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3239448
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H23ClN4O2/c1-13-19(14(2)26(24-13)12-15-8-6-7-10-17(15)22)23-21(27)20-16-9-4-3-5-11-18(16)28-25-20/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,23,27)
InChIKeyJRVGULIWMJRXKQ-UHFFFAOYSA-N
XLogP4.71
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}[5-(3-methoxyphenyl)iso xazol-3-yl]carboxamide
CID 15988736
N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3238132
N-(1-benzylpyrazol-4-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4451622
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3236272
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 3237644
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3237784
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3240004
N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3241041
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-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3241605
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3241656
N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3243280

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3239448) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is JRVGULIWMJRXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-19(14(2)26(24-13)12-15-8-6-7-10-17(15)22)23-21(27)20-16-9-4-3-5-11-18(16)28-25-20/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3239448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).