ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine

C11H13F3N4 — CID 144677548

IUPACethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC.Cc1ccn(-c2ccnc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H7F3N4.C2H6/c1-6-3-5-16(15-6)7-2-4-13-8(14-7)9(10,11)12;1-2/h2-5H,1H3;1-2H3
InChIKeyILTLTDIEWGGSFM-UHFFFAOYSA-N
MW258.25 g/mol
LogP3.02
Rot. Bonds1

About ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine

ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 144677548) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Nameethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID144677548
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Nameethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC.Cc1ccn(-c2ccnc(C(F)(F)F)n2)n1
InChIInChI=1S/C9H7F3N4.C2H6/c1-6-3-5-16(15-6)7-2-4-13-8(14-7)9(10,11)12;1-2/h2-5H,1H3;1-2H3
InChIKeyILTLTDIEWGGSFM-UHFFFAOYSA-N
XLogP3.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine (CID 144677548) is ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine is CC.Cc1ccn(-c2ccnc(C(F)(F)F)n2)n1.
What is the InChIKey of ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is ILTLTDIEWGGSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4.C2H6/c1-6-3-5-16(15-6)7-2-4-13-8(14-7)9(10,11)12;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine?
ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 258.25 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 144677548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).