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

C22H19F3N4O4 — CID 3143690

IUPACN-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)c1
InChIInChI=1S/C22H19F3N4O4/c1-31-14-4-2-3-12(7-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-5-6-17-18(8-13)33-11-32-17/h2-8,10,16,19,28H,9,11H2,1H3,(H,27,30)
InChIKeyYCRZHDAZSJQICQ-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.53
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3143690) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3143690
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)c1
InChIInChI=1S/C22H19F3N4O4/c1-31-14-4-2-3-12(7-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-5-6-17-18(8-13)33-11-32-17/h2-8,10,16,19,28H,9,11H2,1H3,(H,27,30)
InChIKeyYCRZHDAZSJQICQ-UHFFFAOYSA-N
XLogP4.53
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256
(5S,7R)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141263
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 997008
(5S,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136818088
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964
(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127594
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683
(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141230
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3143690) is N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YCRZHDAZSJQICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-31-14-4-2-3-12(7-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-5-6-17-18(8-13)33-11-32-17/h2-8,10,16,19,28H,9,11H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3143690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).