N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H21ClF3N3O2 — CID 90120785

IUPACN-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOC1CCC(N(Cc2ccccc2Cl)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H21ClF3N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14H,6-9,11H2,1H3,(H,24,25)
InChIKeyJIORDNOSLFCJPP-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.68
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120785) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120785
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOC1CCC(N(Cc2ccccc2Cl)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H21ClF3N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14H,6-9,11H2,1H3,(H,24,25)
InChIKeyJIORDNOSLFCJPP-UHFFFAOYSA-N
XLogP4.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120785) is N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is COC1CCC(N(Cc2ccccc2Cl)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JIORDNOSLFCJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c1-28-14-8-6-13(7-9-14)26(11-12-4-2-3-5-15(12)20)18(27)16-10-17(25-24-16)19(21,22)23/h2-5,10,13-14H,6-9,11H2,1H3,(H,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 415.84 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).