(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C9H11F2N3O2 — CID 136585077

IUPAC(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C9H11F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h3-4,6-7,13H,2H2,1H3,(H,15,16)/t4-,6-/m1/s1
InChIKeyDXUWZTPSALSWBM-INEUFUBQSA-N
MW231.20 g/mol
LogP1.59
Rot. Bonds2

About (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 136585077) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID136585077
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C9H11F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h3-4,6-7,13H,2H2,1H3,(H,15,16)/t4-,6-/m1/s1
InChIKeyDXUWZTPSALSWBM-INEUFUBQSA-N
XLogP1.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 135741791
5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2980262
5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 67124065
4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135621398
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135646599
5-Ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3145962
Ethyl 7-(difluoromethyl)-5-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4744971
ethyl 5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 4767637
6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylic acid
CID 136316599
ethyl 6-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136558343
(5S,7S)-7-(difluoromethyl)-5-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164629982
(5S,7S)-N-cyclopropyl-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164633894

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 136585077) is (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H]1C[C@H](C(F)F)n2ncc(C(=O)O)c2N1.
What is the InChIKey of (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is DXUWZTPSALSWBM-INEUFUBQSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h3-4,6-7,13H,2H2,1H3,(H,15,16)/t4-,6-/m1/s1.
What are the key properties of (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 136585077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).