2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C14H13F3N4O2 — CID 82591542

IUPAC2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1c(C(F)(F)F)nn2-c1ncccn1
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)12-11-8(7-10(22)23)3-1-4-9(11)21(20-12)13-18-5-2-6-19-13/h2,5-6,8H,1,3-4,7H2,(H,22,23)
InChIKeyJCLBCCQCHINSJQ-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.58
Rot. Bonds3

About 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591542) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591542
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1c(C(F)(F)F)nn2-c1ncccn1
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)12-11-8(7-10(22)23)3-1-4-9(11)21(20-12)13-18-5-2-6-19-13/h2,5-6,8H,1,3-4,7H2,(H,22,23)
InChIKeyJCLBCCQCHINSJQ-UHFFFAOYSA-N
XLogP2.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591542) is 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is O=C(O)CC1CCCc2c1c(C(F)(F)F)nn2-c1ncccn1.
What is the InChIKey of 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is JCLBCCQCHINSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)12-11-8(7-10(22)23)3-1-4-9(11)21(20-12)13-18-5-2-6-19-13/h2,5-6,8H,1,3-4,7H2,(H,22,23).
What are the key properties of 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 326.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-pyrimidin-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).