[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone

C16H17BrF2N4O — CID 19333506

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H17BrF2N4O/c17-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)15(24)14-5-6-20-23(14)16(18)19/h1-6,16H,7-11H2
InChIKeySZRYWJWQEZCHID-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.00
Rot. Bonds4

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 19333506) has the molecular formula C16H17BrF2N4O and a molecular weight of 399.24 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID19333506
Molecular FormulaC16H17BrF2N4O
Molecular Weight399.24 g/mol
Exact Mass398.06
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C16H17BrF2N4O/c17-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)15(24)14-5-6-20-23(14)16(18)19/h1-6,16H,7-11H2
InChIKeySZRYWJWQEZCHID-UHFFFAOYSA-N
XLogP3.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(difluoromethyl)pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479126
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 19479124
[2-(difluoromethyl)pyrazol-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 138034005
[2-(difluoromethyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 4767757
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 70770931
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 19331820
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone (CID 19333506) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone is O=C(c1ccnn1C(F)F)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is SZRYWJWQEZCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N4O/c17-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)15(24)14-5-6-20-23(14)16(18)19/h1-6,16H,7-11H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 399.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 19333506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).