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

C18H21ClF2N4O — CID 19527527

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClF2N4O/c1-13-10-16(18(20)21)22-25(13)12-17(26)24-8-6-23(7-9-24)11-14-2-4-15(19)5-3-14/h2-5,10,18H,6-9,11-12H2,1H3
InChIKeyNXHRYMXFLAEIDX-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.13
Rot. Bonds5

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone (PubChem CID 19527527) has the molecular formula C18H21ClF2N4O and a molecular weight of 382.84 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
PubChem CID19527527
Molecular FormulaC18H21ClF2N4O
Molecular Weight382.84 g/mol
Exact Mass382.14
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H21ClF2N4O/c1-13-10-16(18(20)21)22-25(13)12-17(26)24-8-6-23(7-9-24)11-14-2-4-15(19)5-3-14/h2-5,10,18H,6-9,11-12H2,1H3
InChIKeyNXHRYMXFLAEIDX-UHFFFAOYSA-N
XLogP3.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499339
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19523573
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531497
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527479
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531509
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297272
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone (CID 19527527) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone is Cc1cc(C(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone?
The InChIKey is NXHRYMXFLAEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O/c1-13-10-16(18(20)21)22-25(13)12-17(26)24-8-6-23(7-9-24)11-14-2-4-15(19)5-3-14/h2-5,10,18H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone has a molecular weight of 382.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone is sourced from PubChem (CID 19527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).