1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one

C18H22ClN5O3 — CID 19540245

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-14(11-23-13-17(10-20-23)24(26)27)18(25)22-8-6-21(7-9-22)12-15-2-4-16(19)5-3-15/h2-5,10,13-14H,6-9,11-12H2,1H3
InChIKeyFQIAGQSEWFPUCS-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.43
Rot. Bonds6

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19540245) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID19540245
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN5O3/c1-14(11-23-13-17(10-20-23)24(26)27)18(25)22-8-6-21(7-9-22)12-15-2-4-16(19)5-3-15/h2-5,10,13-14H,6-9,11-12H2,1H3
InChIKeyFQIAGQSEWFPUCS-UHFFFAOYSA-N
XLogP2.43
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.43
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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540253
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540384
3-(4-bromopyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540288
3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540291
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536109
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-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
3-(4-chloropyrazol-1-yl)-2-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 110281112
1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
CID 22195281

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (CID 19540245) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is FQIAGQSEWFPUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-14(11-23-13-17(10-20-23)24(26)27)18(25)22-8-6-21(7-9-22)12-15-2-4-16(19)5-3-15/h2-5,10,13-14H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 391.86 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19540245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).