5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C14H14ClF2N3 — CID 4773836

IUPAC5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H14ClF2N3/c1-8-6-13-18-11(9-2-4-10(15)5-3-9)7-12(14(16)17)20(13)19-8/h2-6,11-12,14,18H,7H2,1H3
InChIKeyAKOTWDORPMZBSR-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.21
Rot. Bonds2

About 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 4773836) has the molecular formula C14H14ClF2N3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID4773836
Molecular FormulaC14H14ClF2N3
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)C(C(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H14ClF2N3/c1-8-6-13-18-11(9-2-4-10(15)5-3-9)7-12(14(16)17)20(13)19-8/h2-6,11-12,14,18H,7H2,1H3
InChIKeyAKOTWDORPMZBSR-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 4773836) is 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1cc2n(n1)C(C(F)F)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is AKOTWDORPMZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3/c1-8-6-13-18-11(9-2-4-10(15)5-3-9)7-12(14(16)17)20(13)19-8/h2-6,11-12,14,18H,7H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 297.74 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).