1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide

C23H23ClF3N3O2 — CID 58443410

IUPAC1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31)/t20-/m0/s1
InChIKeySTBSHPQTTMFJIF-FQEVSTJZSA-N
MW465.90 g/mol
LogP5.96
Rot. Bonds8

About 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide (PubChem CID 58443410) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide
PubChem CID58443410
Molecular FormulaC23H23ClF3N3O2
Molecular Weight465.90 g/mol
Exact Mass465.14
IUPAC Name1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31)/t20-/m0/s1
InChIKeySTBSHPQTTMFJIF-FQEVSTJZSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide;dichloromethane;tribromoborane
CID 162163375
3-(methoxymethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]butyl]benzamide
CID 52513780
methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfanyl]propanoate
CID 143890983
1-(4-chlorophenyl)-N-[(1S)-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pentyl]-5-methylpyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[(1S)-6-(pyridin-4-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]hexyl]pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]hex-5-enyl]pyrazole-4-carboxamide
CID 158803557
N-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]butylamino]ethyl]-2-phenylacetamide
CID 51134582
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]butylamino]ethyl]sulfanylacetamide
CID 56823666
4-amino-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591390
(2S)-2-amino-N-[1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
CID 119315290
ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
CID 143890982
1-(4-chlorophenyl)-5-methyl-N-[1-[5-(methylaminosulfanyl)-3-pyridinyl]butyl]pyrazole-4-carboxamide
CID 143891024
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
CID 6280853
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119220762

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide (CID 58443410) is 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide is CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1COC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide?
The InChIKey is STBSHPQTTMFJIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-3-5-20(15-6-4-7-16(12-15)23(25,26)27)29-22(31)19-13-28-30(21(19)14-32-2)18-10-8-17(24)9-11-18/h4,6-13,20H,3,5,14H2,1-2H3,(H,29,31)/t20-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide has a molecular weight of 465.90 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(methoxymethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).