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

C20H15ClF3N5O3 — CID 5101324

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C20H15ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-6,8,12,16,26H,7,9H2,(H,27,30)
InChIKeyYCKASRUCPAYTJS-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.57
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5101324) has the molecular formula C20H15ClF3N5O3 and a molecular weight of 465.82 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5101324
Molecular FormulaC20H15ClF3N5O3
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccnc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C20H15ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-6,8,12,16,26H,7,9H2,(H,27,30)
InChIKeyYCKASRUCPAYTJS-UHFFFAOYSA-N
XLogP4.57
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

3-chloro-N-cyclohexyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113884
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245653
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (2-methoxy-phenyl)-amide
CID 646939
5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3244423
5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245062
(3-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-5-chloro-1H-indazol-1-yl)(pyridin-3-yl)methanone
CID 44405557
3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 646848
5-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259536
3-chloro-5-(3,4-dimethoxyphenyl)-N-(propan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038216
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1046619
N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2236914
5-(2H-1,3-Benzodioxol-5-YL)-N-[2-chloro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 4424821

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5101324) is 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-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-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccnc1Cl)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YCKASRUCPAYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3/c21-18-11(2-1-5-25-18)27-19(30)13-8-17-26-12(7-16(20(22,23)24)29(17)28-13)10-3-4-14-15(6-10)32-9-31-14/h1-6,8,12,16,26H,7,9H2,(H,27,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 465.82 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5101324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).