N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C21H26ClF3N4O — CID 118552891

IUPACN-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H26ClF3N4O/c1-15-6-7-17(22)16(12-15)14-29(11-10-28-8-4-2-3-5-9-28)20(30)18-13-19(27-26-18)21(23,24)25/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,26,27)
InChIKeyRWGVUUGECLZWAB-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.91
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 118552891) has the molecular formula C21H26ClF3N4O and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID118552891
Molecular FormulaC21H26ClF3N4O
Molecular Weight442.91 g/mol
Exact Mass442.17
IUPAC NameN-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H26ClF3N4O/c1-15-6-7-17(22)16(12-15)14-29(11-10-28-8-4-2-3-5-9-28)20(30)18-13-19(27-26-18)21(23,24)25/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,26,27)
InChIKeyRWGVUUGECLZWAB-UHFFFAOYSA-N
XLogP4.91
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 118552891) is N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is RWGVUUGECLZWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N4O/c1-15-6-7-17(22)16(12-15)14-29(11-10-28-8-4-2-3-5-9-28)20(30)18-13-19(27-26-18)21(23,24)25/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,26,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).