[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

C19H24N4O3 — CID 5237348

IUPAC[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O3/c1-13-6-5-9-21(11-13)19(24)17-8-4-7-16(10-17)12-22-15(3)18(23(25)26)14(2)20-22/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
InChIKeyISVPUBKPVCCCLW-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.33
Rot. Bonds4

About [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 5237348) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID5237348
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O3/c1-13-6-5-9-21(11-13)19(24)17-8-4-7-16(10-17)12-22-15(3)18(23(25)26)14(2)20-22/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
InChIKeyISVPUBKPVCCCLW-UHFFFAOYSA-N
XLogP3.33
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (CID 5237348) is [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is Cc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is ISVPUBKPVCCCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-6-5-9-21(11-13)19(24)17-8-4-7-16(10-17)12-22-15(3)18(23(25)26)14(2)20-22/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3.
What are the key properties of [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 5237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).