2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile

C15H17F5N7+ — CID 164740929

IUPAC2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
SMILESCCNc1nc(Nc2c[n+](C(C#N)(CF)CF)[nH]c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H16F5N7/c1-3-22-12-10(15(18,19)20)4-23-13(25-12)24-11-5-27(26-9(11)2)14(6-16,7-17)8-21/h4-5H,3,6-7H2,1-2H3,(H2,22,23,24,25)/p+1
InChIKeyBNRXNGISWXXLHU-UHFFFAOYSA-O
MW390.34 g/mol
LogP2.75
Rot. Bonds7

About 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile (PubChem CID 164740929) has the molecular formula C15H17F5N7+ and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
PubChem CID164740929
Molecular FormulaC15H17F5N7+
Molecular Weight390.34 g/mol
Exact Mass390.15
IUPAC Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile
SMILESCCNc1nc(Nc2c[n+](C(C#N)(CF)CF)[nH]c2C)ncc1C(F)(F)F
InChIInChI=1S/C15H16F5N7/c1-3-22-12-10(15(18,19)20)4-23-13(25-12)24-11-5-27(26-9(11)2)14(6-16,7-17)8-21/h4-5H,3,6-7H2,1-2H3,(H2,22,23,24,25)/p+1
InChIKeyBNRXNGISWXXLHU-UHFFFAOYSA-O
XLogP2.75
TPSA93.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-N-ethyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;formonitrile;methylcyclopropane
CID 142483327
2-N-(5-tert-butyl-1H-pyrazol-4-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336709
4-N-ethyl-2-N-(3-methyl-1-methylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093070
(2S)-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclopropane-1-carbonitrile
CID 146606155
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
4-N-ethyl-2-N-(1-ethylsulfonyl-3-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093355
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 69082929
4-N-ethyl-2-N-[3-methyl-1-[(4R)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595973
4-N-ethyl-2-N-[3-methyl-1-[2-(1-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093259
4-N-ethyl-2-N-[5-methyl-1-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-6-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166596514
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile?
The IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile (CID 164740929) is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile?
The canonical SMILES for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile is CCNc1nc(Nc2c[n+](C(C#N)(CF)CF)[nH]c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile?
The InChIKey is BNRXNGISWXXLHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16F5N7/c1-3-22-12-10(15(18,19)20)4-23-13(25-12)24-11-5-27(26-9(11)2)14(6-16,7-17)8-21/h4-5H,3,6-7H2,1-2H3,(H2,22,23,24,25)/p+1.
What are the key properties of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile?
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile has a molecular weight of 390.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methyl-1H-pyrazol-2-ium-2-yl]-3-fluoro-2-(fluoromethyl)propanenitrile is sourced from PubChem (CID 164740929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).