3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

C13H12F3N5 — CID 10565785

IUPAC3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCCNc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H12F3N5/c1-2-18-11-10(7-17)12(21-20-11)19-9-5-3-8(4-6-9)13(14,15)16/h3-6H,2H2,1H3,(H3,18,19,20,21)
InChIKeyDIHACOIRVCBWID-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.48
Rot. Bonds4

About 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10565785) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10565785
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCCNc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H12F3N5/c1-2-18-11-10(7-17)12(21-20-11)19-9-5-3-8(4-6-9)13(14,15)16/h3-6H,2H2,1H3,(H3,18,19,20,21)
InChIKeyDIHACOIRVCBWID-UHFFFAOYSA-N
XLogP3.48
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 10565785) is 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is CCNc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is DIHACOIRVCBWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-2-18-11-10(7-17)12(21-20-11)19-9-5-3-8(4-6-9)13(14,15)16/h3-6H,2H2,1H3,(H3,18,19,20,21).
What are the key properties of 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 295.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-5-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10565785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).