2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H11ClF3N5 — CID 154580652

IUPAC2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CC(Cn3cc(Cl)cn3)C2)n1
InChIInChI=1S/C12H11ClF3N5/c13-9-3-18-21(7-9)6-8-4-20(5-8)11-17-2-1-10(19-11)12(14,15)16/h1-3,7-8H,4-6H2
InChIKeyUFMNXECMSOTCIC-UHFFFAOYSA-N
MW317.70 g/mol
LogP2.48
Rot. Bonds3

About 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 154580652) has the molecular formula C12H11ClF3N5 and a molecular weight of 317.70 g/mol. Its IUPAC name is 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID154580652
Molecular FormulaC12H11ClF3N5
Molecular Weight317.70 g/mol
Exact Mass317.07
IUPAC Name2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CC(Cn3cc(Cl)cn3)C2)n1
InChIInChI=1S/C12H11ClF3N5/c13-9-3-18-21(7-9)6-8-4-20(5-8)11-17-2-1-10(19-11)12(14,15)16/h1-3,7-8H,4-6H2
InChIKeyUFMNXECMSOTCIC-UHFFFAOYSA-N
XLogP2.48
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 154580652) is 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CC(Cn3cc(Cl)cn3)C2)n1.
What is the InChIKey of 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is UFMNXECMSOTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5/c13-9-3-18-21(7-9)6-8-4-20(5-8)11-17-2-1-10(19-11)12(14,15)16/h1-3,7-8H,4-6H2.
What are the key properties of 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 317.70 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 154580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).