[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone

C22H21F2N5O3 — CID 19292852

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C22H21F2N5O3/c23-20-3-1-2-18(21(20)24)14-26-8-10-27(11-9-26)22(30)17-6-4-16(5-7-17)13-28-15-19(12-25-28)29(31)32/h1-7,12,15H,8-11,13-14H2
InChIKeyMVEKSEDAZBZDAC-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.08
Rot. Bonds6

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 19292852) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID19292852
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESO=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C22H21F2N5O3/c23-20-3-1-2-18(21(20)24)14-26-8-10-27(11-9-26)22(30)17-6-4-16(5-7-17)13-28-15-19(12-25-28)29(31)32/h1-7,12,15H,8-11,13-14H2
InChIKeyMVEKSEDAZBZDAC-UHFFFAOYSA-N
XLogP3.08
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19292910
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496711
(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292850
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 19292852) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is MVEKSEDAZBZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c23-20-3-1-2-18(21(20)24)14-26-8-10-27(11-9-26)22(30)17-6-4-16(5-7-17)13-28-15-19(12-25-28)29(31)32/h1-7,12,15H,8-11,13-14H2.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 441.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 19292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).