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

C22H19F3N4O3 — CID 3245062

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIInChI=1S/C22H19F3N4O3/c1-12-3-2-4-14(7-12)26-21(30)16-10-20-27-15(9-19(22(23,24)25)29(20)28-16)13-5-6-17-18(8-13)32-11-31-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,26,30)
InChIKeyRYHWSKDNIQVBKD-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.83
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3245062) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3245062
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIInChI=1S/C22H19F3N4O3/c1-12-3-2-4-14(7-12)26-21(30)16-10-20-27-15(9-19(22(23,24)25)29(20)28-16)13-5-6-17-18(8-13)32-11-31-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,26,30)
InChIKeyRYHWSKDNIQVBKD-UHFFFAOYSA-N
XLogP4.83
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3245062) is 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-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-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RYHWSKDNIQVBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-12-3-2-4-14(7-12)26-21(30)16-10-20-27-15(9-19(22(23,24)25)29(20)28-16)13-5-6-17-18(8-13)32-11-31-17/h2-8,10,15,19,27H,9,11H2,1H3,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 4.83, 3 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-(3-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3245062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).