4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine

C15H21N7O2 — CID 23490427

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine
SMILESCCN1CCN(c2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N7O2/c1-4-19-5-7-20(8-6-19)14-13(22(23)24)15(17-10-16-14)21-12(3)9-11(2)18-21/h9-10H,4-8H2,1-3H3
InChIKeyFZWCWEIAYVMNGF-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.33
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine (PubChem CID 23490427) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine
PubChem CID23490427
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine
SMILESCCN1CCN(c2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N7O2/c1-4-19-5-7-20(8-6-19)14-13(22(23)24)15(17-10-16-14)21-12(3)9-11(2)18-21/h9-10H,4-8H2,1-3H3
InChIKeyFZWCWEIAYVMNGF-UHFFFAOYSA-N
XLogP1.33
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.33
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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Related Compounds

N,N-diethyl-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23488659
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
2-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23490289
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22534887

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine (CID 23490427) is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine is CCN1CCN(c2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine?
The InChIKey is FZWCWEIAYVMNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-4-19-5-7-20(8-6-19)14-13(22(23)24)15(17-10-16-14)21-12(3)9-11(2)18-21/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine has a molecular weight of 331.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 23490427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).