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

C19H25N5O3 — CID 19297160

IUPAC3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)cc1
InChIInChI=1S/C19H25N5O3/c1-15-3-5-17(6-4-15)13-21-9-11-22(12-10-21)19(25)7-8-23-14-18(24(26)27)16(2)20-23/h3-6,14H,7-13H2,1-2H3
InChIKeyFFGUTFRAGIFKMU-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.14
Rot. Bonds6

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

3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19297160) 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-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19297160
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)cc1
InChIInChI=1S/C19H25N5O3/c1-15-3-5-17(6-4-15)13-21-9-11-22(12-10-21)19(25)7-8-23-14-18(24(26)27)16(2)20-23/h3-6,14H,7-13H2,1-2H3
InChIKeyFFGUTFRAGIFKMU-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-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
2-(3-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572696
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 4769395
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297091
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19297160) is 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1ccc(CN2CCN(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)CC2)cc1.
What is the InChIKey of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FFGUTFRAGIFKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-15-3-5-17(6-4-15)13-21-9-11-22(12-10-21)19(25)7-8-23-14-18(24(26)27)16(2)20-23/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-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-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19297160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).