2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C12H12F3N5 — CID 114741988

IUPAC2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCn1cc(-c2nc3c(c(C(F)(F)F)n2)CCNC3)cn1
InChIInChI=1S/C12H12F3N5/c1-20-6-7(4-17-20)11-18-9-5-16-3-2-8(9)10(19-11)12(13,14)15/h4,6,16H,2-3,5H2,1H3
InChIKeyOISWHOZMSPMBBY-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.54
Rot. Bonds1

About 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114741988) has the molecular formula C12H12F3N5 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114741988
Molecular FormulaC12H12F3N5
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCn1cc(-c2nc3c(c(C(F)(F)F)n2)CCNC3)cn1
InChIInChI=1S/C12H12F3N5/c1-20-6-7(4-17-20)11-18-9-5-16-3-2-8(9)10(19-11)12(13,14)15/h4,6,16H,2-3,5H2,1H3
InChIKeyOISWHOZMSPMBBY-UHFFFAOYSA-N
XLogP1.54
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114741988) is 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is Cn1cc(-c2nc3c(c(C(F)(F)F)n2)CCNC3)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is OISWHOZMSPMBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5/c1-20-6-7(4-17-20)11-18-9-5-16-3-2-8(9)10(19-11)12(13,14)15/h4,6,16H,2-3,5H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 283.26 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114741988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).