2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

C21H23ClF4N4O — CID 19536245

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2cccc(F)c2)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C21H23ClF4N4O/c1-13(30-18(15-5-6-15)17(22)19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-14-3-2-4-16(23)11-14/h2-4,11,13,15H,5-10,12H2,1H3
InChIKeyUHOQWRRVPNBIOL-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19536245) has the molecular formula C21H23ClF4N4O and a molecular weight of 458.89 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19536245
Molecular FormulaC21H23ClF4N4O
Molecular Weight458.89 g/mol
Exact Mass458.15
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2cccc(F)c2)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C21H23ClF4N4O/c1-13(30-18(15-5-6-15)17(22)19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-14-3-2-4-16(23)11-14/h2-4,11,13,15H,5-10,12H2,1H3
InChIKeyUHOQWRRVPNBIOL-UHFFFAOYSA-N
XLogP4.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536257
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560523
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562038
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536233
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536674
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532900
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531671
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532872
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536298
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19531688
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19535220

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19536245) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(Cc2cccc(F)c2)CC1)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is UHOQWRRVPNBIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O/c1-13(30-18(15-5-6-15)17(22)19(27-30)21(24,25)26)20(31)29-9-7-28(8-10-29)12-14-3-2-4-16(23)11-14/h2-4,11,13,15H,5-10,12H2,1H3.
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 458.89 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).