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

C21H21ClF3N3O2 — CID 18980932

IUPAC5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCCCOC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-3-12-30-20(2)13-28(27-18(20)14-4-8-16(22)9-5-14)19(29)26-17-10-6-15(7-11-17)21(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyQTHNEIVDRRBJII-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.80
Rot. Bonds5

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

5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 18980932) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID18980932
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCCCOC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-3-12-30-20(2)13-28(27-18(20)14-4-8-16(22)9-5-14)19(29)26-17-10-6-15(7-11-17)21(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyQTHNEIVDRRBJII-UHFFFAOYSA-N
XLogP5.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (CID 18980932) is 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is CCCOC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is QTHNEIVDRRBJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-3-12-30-20(2)13-28(27-18(20)14-4-8-16(22)9-5-14)19(29)26-17-10-6-15(7-11-17)21(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29).
What are the key properties of 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 439.87 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methyl-4-propoxy-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 18980932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).