5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

C23H27F3N4O2 — CID 18980999

IUPAC5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCNC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(OCCC)cc1
InChIInChI=1S/C23H27F3N4O2/c1-3-13-27-20-15-30(22(31)28-18-9-7-17(8-10-18)23(24,25)26)29-21(20)16-5-11-19(12-6-16)32-14-4-2/h5-12,20,27H,3-4,13-15H2,1-2H3,(H,28,31)
InChIKeyGGIFBFZKEBEYRK-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.11
Rot. Bonds8

About 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 18980999) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID18980999
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCCCNC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(OCCC)cc1
InChIInChI=1S/C23H27F3N4O2/c1-3-13-27-20-15-30(22(31)28-18-9-7-17(8-10-18)23(24,25)26)29-21(20)16-5-11-19(12-6-16)32-14-4-2/h5-12,20,27H,3-4,13-15H2,1-2H3,(H,28,31)
InChIKeyGGIFBFZKEBEYRK-UHFFFAOYSA-N
XLogP5.11
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[ethyl(methyl)amino]-5-(4-propoxyphenyl)-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139633805
5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980990
5-(4-chlorophenyl)-4-(6-methoxy-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987639
4-N,4-N-dimethyl-5-phenyl-2-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2,4-dicarboxamide
CID 19852523
N-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 23359467
5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980924
6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide
CID 21252792
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
CID 18987687
3-[(4-hydroxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 71060222
(2S)-2-ethoxy-3-[4-[2-[[3-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177304
6-(4-fluorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 134116944

Frequently Asked Questions

What is the IUPAC name of 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 18980999) is 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is CCCNC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(OCCC)cc1.
What is the InChIKey of 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is GGIFBFZKEBEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-3-13-27-20-15-30(22(31)28-18-9-7-17(8-10-18)23(24,25)26)29-21(20)16-5-11-19(12-6-16)32-14-4-2/h5-12,20,27H,3-4,13-15H2,1-2H3,(H,28,31).
What are the key properties of 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 18980999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).