1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one

C19H23ClF2N4O — CID 19536657

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClF2N4O/c1-13-10-17(18(21)22)23-26(13)14(2)19(27)25-8-6-24(7-9-25)12-15-4-3-5-16(20)11-15/h3-5,10-11,14,18H,6-9,12H2,1-2H3
InChIKeySAGCATCFORUIDY-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one (PubChem CID 19536657) has the molecular formula C19H23ClF2N4O and a molecular weight of 396.87 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
PubChem CID19536657
Molecular FormulaC19H23ClF2N4O
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H23ClF2N4O/c1-13-10-17(18(21)22)23-26(13)14(2)19(27)25-8-6-24(7-9-25)12-15-4-3-5-16(20)11-15/h3-5,10-11,14,18H,6-9,12H2,1-2H3
InChIKeySAGCATCFORUIDY-UHFFFAOYSA-N
XLogP3.69
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536298
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536294
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19323192
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
CID 19527527
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499339
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536443
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one (CID 19536657) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one is Cc1cc(C(F)F)nn1C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one?
The InChIKey is SAGCATCFORUIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4O/c1-13-10-17(18(21)22)23-26(13)14(2)19(27)25-8-6-24(7-9-25)12-15-4-3-5-16(20)11-15/h3-5,10-11,14,18H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one has a molecular weight of 396.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one is sourced from PubChem (CID 19536657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).