5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C14H13F3N4O2 — CID 137203630

IUPAC5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)11-5-10(8-3-1-2-4-18-6-8)20-12-9(13(22)23)7-19-21(11)12/h1-3,6-7,10-11,20H,4-5H2,(H,22,23)
InChIKeyOTJUQTRWGQQXLK-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.44
Rot. Bonds2

About 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203630) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203630
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F
InChIInChI=1S/C14H13F3N4O2/c15-14(16,17)11-5-10(8-3-1-2-4-18-6-8)20-12-9(13(22)23)7-19-21(11)12/h1-3,6-7,10-11,20H,4-5H2,(H,22,23)
InChIKeyOTJUQTRWGQQXLK-UHFFFAOYSA-N
XLogP2.44
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2980262
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
rac-(5R,7R)-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136585077
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203710
5-(4-Methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203711
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203712
ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137203739
ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137203741
ethyl 5-[(3E,6Z)-7-methylnona-3,6,8-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866517
ethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866573
N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866585

Frequently Asked Questions

What is the IUPAC name of 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137203630) is 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F.
What is the InChIKey of 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OTJUQTRWGQQXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c15-14(16,17)11-5-10(8-3-1-2-4-18-6-8)20-12-9(13(22)23)7-19-21(11)12/h1-3,6-7,10-11,20H,4-5H2,(H,22,23).
What are the key properties of 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 326.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).