2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C19H25N5O3 — CID 19531313

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C19H25N5O3/c1-14-5-4-6-17(11-14)12-21-7-9-22(10-8-21)18(25)13-23-16(3)19(24(26)27)15(2)20-23/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeySCKRQPCXWONTDX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.06
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19531313) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19531313
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C19H25N5O3/c1-14-5-4-6-17(11-14)12-21-7-9-22(10-8-21)18(25)13-23-16(3)19(24(26)27)15(2)20-23/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeySCKRQPCXWONTDX-UHFFFAOYSA-N
XLogP2.06
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.06
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297272
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472417
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 19531313) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)CC2)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SCKRQPCXWONTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-14-5-4-6-17(11-14)12-21-7-9-22(10-8-21)18(25)13-23-16(3)19(24(26)27)15(2)20-23/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 371.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19531313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).