N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

C31H36F7N5O — CID 46080673

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F7N5O/c1-5-11-42(29(44)21-16-22(30(33,34)35)18-23(17-21)31(36,37)38)19-26-27(6-2)39-43(25-9-7-24(32)8-10-25)28(26)41-14-12-40(13-15-41)20(3)4/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3
InChIKeyCVNWCJVKCHFCFL-UHFFFAOYSA-N
MW627.65 g/mol
LogP7.19
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46080673) has the molecular formula C31H36F7N5O and a molecular weight of 627.65 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID46080673
Molecular FormulaC31H36F7N5O
Molecular Weight627.65 g/mol
Exact Mass627.28
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F7N5O/c1-5-11-42(29(44)21-16-22(30(33,34)35)18-23(17-21)31(36,37)38)19-26-27(6-2)39-43(25-9-7-24(32)8-10-25)28(26)41-14-12-40(13-15-41)20(3)4/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3
InChIKeyCVNWCJVKCHFCFL-UHFFFAOYSA-N
XLogP7.19
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 46080661
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
CID 46080667
3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080784
3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080786
(2R)-2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 93009284
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42877844
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
CID 46080833
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 42878063
N-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzamide
CID 51068756
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 42876351
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (CID 46080673) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CVNWCJVKCHFCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F7N5O/c1-5-11-42(29(44)21-16-22(30(33,34)35)18-23(17-21)31(36,37)38)19-26-27(6-2)39-43(25-9-7-24(32)8-10-25)28(26)41-14-12-40(13-15-41)20(3)4/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 627.65 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46080673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).