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

C9H13F2N3 — CID 136811527

IUPAC(5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)[C@@H](C)C[C@@H](C(F)F)N2
InChIInChI=1S/C9H13F2N3/c1-5-3-8-12-7(9(10)11)4-6(2)14(8)13-5/h3,6-7,9,12H,4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMTKXADUJQZQLQK-BQBZGAKWSA-N
MW201.22 g/mol
LogP2.20
Rot. Bonds1

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

(5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136811527) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136811527
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name(5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1cc2n(n1)[C@@H](C)C[C@@H](C(F)F)N2
InChIInChI=1S/C9H13F2N3/c1-5-3-8-12-7(9(10)11)4-6(2)14(8)13-5/h3,6-7,9,12H,4H2,1-2H3/t6-,7-/m0/s1
InChIKeyMTKXADUJQZQLQK-BQBZGAKWSA-N
XLogP2.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,7S)-7-(difluoromethyl)-2,5-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135816800
(5R,7R)-7-(difluoromethyl)-5-(4-methoxyphenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786246
(5R,7R)-5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786238
5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773134
(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786269
cyclopropyl-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760818
(7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827602
cyclopentyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136860578
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 136760670
1-[4-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 136760632
5,7-dimethyl-2-(2-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136839211
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136892205

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136811527) is (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1cc2n(n1)[C@@H](C)C[C@@H](C(F)F)N2.
What is the InChIKey of (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is MTKXADUJQZQLQK-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13F2N3/c1-5-3-8-12-7(9(10)11)4-6(2)14(8)13-5/h3,6-7,9,12H,4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 201.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(difluoromethyl)-2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136811527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).