5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H14F3N5O3S — CID 5190778

IUPAC5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1nccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C18H14F3N5O3S/c19-18(20,21)14-6-10(9-1-2-12-13(5-9)29-8-28-12)23-15-7-11(25-26(14)15)16(27)24-17-22-3-4-30-17/h1-5,7,10,14,23H,6,8H2,(H,22,24,27)
InChIKeyFQLRZNFTEVMTOP-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.98
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5190778) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5190778
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1nccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C18H14F3N5O3S/c19-18(20,21)14-6-10(9-1-2-12-13(5-9)29-8-28-12)23-15-7-11(25-26(14)15)16(27)24-17-22-3-4-30-17/h1-5,7,10,14,23H,6,8H2,(H,22,24,27)
InChIKeyFQLRZNFTEVMTOP-UHFFFAOYSA-N
XLogP3.98
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3252533
(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430063
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430021
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853065
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884374
5-(1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3387291
(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853029
5-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5164298
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853059
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4198935
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853561
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1430148

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5190778) is 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1nccs1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FQLRZNFTEVMTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c19-18(20,21)14-6-10(9-1-2-12-13(5-9)29-8-28-12)23-15-7-11(25-26(14)15)16(27)24-17-22-3-4-30-17/h1-5,7,10,14,23H,6,8H2,(H,22,24,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5190778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).