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

C21H23ClF4N4O — CID 19560523

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClF4N4O/c22-18-19(15-4-5-15)30(27-20(18)21(24,25)26)7-6-17(31)29-10-8-28(9-11-29)13-14-2-1-3-16(23)12-14/h1-3,12,15H,4-11,13H2
InChIKeyMSHXAAVVNGZFEB-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.31
Rot. Bonds6

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

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560523) has the molecular formula C21H23ClF4N4O and a molecular weight of 458.89 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560523
Molecular FormulaC21H23ClF4N4O
Molecular Weight458.89 g/mol
Exact Mass458.15
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H23ClF4N4O/c22-18-19(15-4-5-15)30(27-20(18)21(24,25)26)7-6-17(31)29-10-8-28(9-11-29)13-14-2-1-3-16(23)12-14/h1-3,12,15H,4-11,13H2
InChIKeyMSHXAAVVNGZFEB-UHFFFAOYSA-N
XLogP4.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562038
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562037
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562039
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19562052
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527555
1-[3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70756905
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19505833
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560523) is 3-[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 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is MSHXAAVVNGZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O/c22-18-19(15-4-5-15)30(27-20(18)21(24,25)26)7-6-17(31)29-10-8-28(9-11-29)13-14-2-1-3-16(23)12-14/h1-3,12,15H,4-11,13H2.
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-[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 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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 19560523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).