4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine

C18H18FN7O2 — CID 7585710

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
SMILESCc1cc(N2CCN(c3ccccc3F)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C18H18FN7O2/c1-13-10-17(22-18(21-13)25-12-14(11-20-25)26(27)28)24-8-6-23(7-9-24)16-5-3-2-4-15(16)19/h2-5,10-12H,6-9H2,1H3
InChIKeyLPLJDVGHQYSGLX-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.34
Rot. Bonds4

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine

4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine (PubChem CID 7585710) has the molecular formula C18H18FN7O2 and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
PubChem CID7585710
Molecular FormulaC18H18FN7O2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
SMILESCc1cc(N2CCN(c3ccccc3F)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C18H18FN7O2/c1-13-10-17(22-18(21-13)25-12-14(11-20-25)26(27)28)24-8-6-23(7-9-24)16-5-3-2-4-15(16)19/h2-5,10-12H,6-9H2,1H3
InChIKeyLPLJDVGHQYSGLX-UHFFFAOYSA-N
XLogP2.34
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine (CID 7585710) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine is Cc1cc(N2CCN(c3ccccc3F)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The InChIKey is LPLJDVGHQYSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O2/c1-13-10-17(22-18(21-13)25-12-14(11-20-25)26(27)28)24-8-6-23(7-9-24)16-5-3-2-4-15(16)19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine has a molecular weight of 383.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine is sourced from PubChem (CID 7585710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).