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

C19H25N5O3 — CID 19560342

IUPAC3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)c1
InChIInChI=1S/C19H25N5O3/c1-15-4-3-5-17(12-15)13-21-8-10-22(11-9-21)19(25)6-7-23-14-18(24(26)27)16(2)20-23/h3-5,12,14H,6-11,13H2,1-2H3
InChIKeyAZKARVIIIVBDRC-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.14
Rot. Bonds6

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

3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560342) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560342
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)c1
InChIInChI=1S/C19H25N5O3/c1-15-4-3-5-17(12-15)13-21-8-10-22(11-9-21)19(25)6-7-23-14-18(24(26)27)16(2)20-23/h3-5,12,14H,6-11,13H2,1-2H3
InChIKeyAZKARVIIIVBDRC-UHFFFAOYSA-N
XLogP2.14
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.14
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

3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-(3-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572696
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560246
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560342) is 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1cccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)c1.
What is the InChIKey of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is AZKARVIIIVBDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-15-4-3-5-17(12-15)13-21-8-10-22(11-9-21)19(25)6-7-23-14-18(24(26)27)16(2)20-23/h3-5,12,14H,6-11,13H2,1-2H3.
What are the key properties of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).