1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H20ClF3N4O — CID 51967073

IUPAC1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN1CCC[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)C1
InChIInChI=1S/C18H20ClF3N4O/c1-2-25-8-4-6-13(11-25)24-17(27)15-10-23-26(16(15)18(20,21)22)14-7-3-5-12(19)9-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyTZAHRJAUVGLPAW-CYBMUJFWSA-N
MW400.83 g/mol
LogP3.76
Rot. Bonds4

About 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 51967073) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID51967073
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN1CCC[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)C1
InChIInChI=1S/C18H20ClF3N4O/c1-2-25-8-4-6-13(11-25)24-17(27)15-10-23-26(16(15)18(20,21)22)14-7-3-5-12(19)9-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyTZAHRJAUVGLPAW-CYBMUJFWSA-N
XLogP3.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 51967073) is 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN1CCC[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)C1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is TZAHRJAUVGLPAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-2-25-8-4-6-13(11-25)24-17(27)15-10-23-26(16(15)18(20,21)22)14-7-3-5-12(19)9-14/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,24,27)/t13-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 400.83 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(3R)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51967073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).