N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide

C22H24ClN3O2 — CID 78798376

IUPACN-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-16-21(17(2)26(24-16)15-19-10-6-7-11-20(19)23)22(28)25(12-13-27)14-18-8-4-3-5-9-18/h3-11,27H,12-15H2,1-2H3
InChIKeyXEWSACJONXCMAK-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.84
Rot. Bonds7

About N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide

N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 78798376) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID78798376
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C22H24ClN3O2/c1-16-21(17(2)26(24-16)15-19-10-6-7-11-20(19)23)22(28)25(12-13-27)14-18-8-4-3-5-9-18/h3-11,27H,12-15H2,1-2H3
InChIKeyXEWSACJONXCMAK-UHFFFAOYSA-N
XLogP3.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide (CID 78798376) is N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XEWSACJONXCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-21(17(2)26(24-16)15-19-10-6-7-11-20(19)23)22(28)25(12-13-27)14-18-8-4-3-5-9-18/h3-11,27H,12-15H2,1-2H3.
What are the key properties of N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide?
N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 78798376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).