3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H24ClF3N6O3 — CID 135414189

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H24ClF3N6O3/c1-34-15-5-4-13(10-16(15)35-2)14-11-17(22(24,25)26)32-20(29-14)18(23)19(30-32)21(33)28-6-3-8-31-9-7-27-12-31/h4-5,7,9-10,12,14,17,29H,3,6,8,11H2,1-2H3,(H,28,33)
InChIKeyLBVXQPDEZDFXQZ-UHFFFAOYSA-N
MW512.92 g/mol
LogP4.23
Rot. Bonds8

About 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135414189) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135414189
Molecular FormulaC22H24ClF3N6O3
Molecular Weight512.92 g/mol
Exact Mass512.16
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C22H24ClF3N6O3/c1-34-15-5-4-13(10-16(15)35-2)14-11-17(22(24,25)26)32-20(29-14)18(23)19(30-32)21(33)28-6-3-8-31-9-7-27-12-31/h4-5,7,9-10,12,14,17,29H,3,6,8,11H2,1-2H3,(H,28,33)
InChIKeyLBVXQPDEZDFXQZ-UHFFFAOYSA-N
XLogP4.23
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135414189) is 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)c(Cl)c3N2)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LBVXQPDEZDFXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c1-34-15-5-4-13(10-16(15)35-2)14-11-17(22(24,25)26)32-20(29-14)18(23)19(30-32)21(33)28-6-3-8-31-9-7-27-12-31/h4-5,7,9-10,12,14,17,29H,3,6,8,11H2,1-2H3,(H,28,33).
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 512.92 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).