1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

C23H23F2N5O3 — CID 60573569

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N5O3/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)28-13-11-27(12-14-28)22(31)9-10-29-16-21(15-26-29)30(32)33/h1-8,15-16,23H,9-14H2
InChIKeyVAMXUZXEFMOQGW-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.39
Rot. Bonds7

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 60573569) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID60573569
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N5O3/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)28-13-11-27(12-14-28)22(31)9-10-29-16-21(15-26-29)30(32)33/h1-8,15-16,23H,9-14H2
InChIKeyVAMXUZXEFMOQGW-UHFFFAOYSA-N
XLogP3.39
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.39
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

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95307033
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175651
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 111451400
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
3-(4-nitropyrazol-1-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446899
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(1S)-1-(3,5-difluorophenyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]ethanamine
CID 97104074
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one (CID 60573569) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is VAMXUZXEFMOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)28-13-11-27(12-14-28)22(31)9-10-29-16-21(15-26-29)30(32)33/h1-8,15-16,23H,9-14H2.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 455.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 60573569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).