4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine

C14H18N6O2 — CID 141291973

IUPAC4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine
SMILESCCc1cc(C2CCN(c3ncncc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C14H18N6O2/c1-2-11-7-12(18-17-11)10-3-5-19(6-4-10)14-13(20(21)22)8-15-9-16-14/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyXVAUZQXKXQPYSF-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.05
Rot. Bonds4

About 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine

4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine (PubChem CID 141291973) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine
PubChem CID141291973
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine
SMILESCCc1cc(C2CCN(c3ncncc3[N+](=O)[O-])CC2)n[nH]1
InChIInChI=1S/C14H18N6O2/c1-2-11-7-12(18-17-11)10-3-5-19(6-4-10)14-13(20(21)22)8-15-9-16-14/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyXVAUZQXKXQPYSF-UHFFFAOYSA-N
XLogP2.05
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine?
The IUPAC name of 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine (CID 141291973) is 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine is CCc1cc(C2CCN(c3ncncc3[N+](=O)[O-])CC2)n[nH]1.
What is the InChIKey of 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine?
The InChIKey is XVAUZQXKXQPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-2-11-7-12(18-17-11)10-3-5-19(6-4-10)14-13(20(21)22)8-15-9-16-14/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine?
4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine has a molecular weight of 302.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-ethyl-1H-pyrazol-3-yl)piperidin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 141291973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).