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

C19H21F3N4O3 — CID 650644

IUPAC5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)NC(=O)c1cnn2c1NC(c1ccc3c(c1)OCO3)CC2C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-3-10(2)24-18(27)12-8-23-26-16(19(20,21)22)7-13(25-17(12)26)11-4-5-14-15(6-11)29-9-28-14/h4-6,8,10,13,16,25H,3,7,9H2,1-2H3,(H,24,27)
InChIKeyLMIJBROYIJMKEI-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.80
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 650644) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID650644
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)NC(=O)c1cnn2c1NC(c1ccc3c(c1)OCO3)CC2C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-3-10(2)24-18(27)12-8-23-26-16(19(20,21)22)7-13(25-17(12)26)11-4-5-14-15(6-11)29-9-28-14/h4-6,8,10,13,16,25H,3,7,9H2,1-2H3,(H,24,27)
InChIKeyLMIJBROYIJMKEI-UHFFFAOYSA-N
XLogP3.80
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
N-[1-Ethyl-1-(4-methoxyphenyl)propyl]-7,7-dimethyl-5-phenyl-4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059349
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567082
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 646321
5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 652094
5-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 659704
5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 659748
5-(4-Methoxy-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide
CID 3133823
N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143703
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetamide
CID 3241462

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 650644) is 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(C)NC(=O)c1cnn2c1NC(c1ccc3c(c1)OCO3)CC2C(F)(F)F.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LMIJBROYIJMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-3-10(2)24-18(27)12-8-23-26-16(19(20,21)22)7-13(25-17(12)26)11-4-5-14-15(6-11)29-9-28-14/h4-6,8,10,13,16,25H,3,7,9H2,1-2H3,(H,24,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-butan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 650644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).