(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone

C12H18N4O3 — CID 51389969

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-6-4-5-7-15(8)12(17)11-10(16(18)19)9(2)13-14(11)3/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyGQSQUKXQNJCEOQ-QMMMGPOBSA-N
MW266.30 g/mol
LogP1.65
Rot. Bonds2

About (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone

(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 51389969) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID51389969
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-6-4-5-7-15(8)12(17)11-10(16(18)19)9(2)13-14(11)3/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyGQSQUKXQNJCEOQ-QMMMGPOBSA-N
XLogP1.65
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.65
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 (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone (CID 51389969) is (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCCC[C@@H]2C)c1[N+](=O)[O-].
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is GQSQUKXQNJCEOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-6-4-5-7-15(8)12(17)11-10(16(18)19)9(2)13-14(11)3/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone?
(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 266.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 51389969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).