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

C20H24ClF3N4O3 — CID 3375347

IUPACN-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)(C)C)c(Cl)c3N2)cc1OC
InChIInChI=1S/C20H24ClF3N4O3/c1-19(2,3)26-18(29)16-15(21)17-25-11(9-14(20(22,23)24)28(17)27-16)10-6-7-12(30-4)13(8-10)31-5/h6-8,11,14,25H,9H2,1-5H3,(H,26,29)
InChIKeyKZDBPIPEKCHHJI-UHFFFAOYSA-N
MW460.88 g/mol
LogP4.74
Rot. Bonds4

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

N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3375347) has the molecular formula C20H24ClF3N4O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3375347
Molecular FormulaC20H24ClF3N4O3
Molecular Weight460.88 g/mol
Exact Mass460.15
IUPAC NameN-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)(C)C)c(Cl)c3N2)cc1OC
InChIInChI=1S/C20H24ClF3N4O3/c1-19(2,3)26-18(29)16-15(21)17-25-11(9-14(20(22,23)24)28(17)27-16)10-6-7-12(30-4)13(8-10)31-5/h6-8,11,14,25H,9H2,1-5H3,(H,26,29)
InChIKeyKZDBPIPEKCHHJI-UHFFFAOYSA-N
XLogP4.74
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3375347) is N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)(C)C)c(Cl)c3N2)cc1OC.
What is the InChIKey of N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KZDBPIPEKCHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3/c1-19(2,3)26-18(29)16-15(21)17-25-11(9-14(20(22,23)24)28(17)27-16)10-6-7-12(30-4)13(8-10)31-5/h6-8,11,14,25H,9H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 460.88 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3375347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).