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

C19H23F3N4O2 — CID 3143703

IUPACN-tert-butyl-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)NC(C)(C)C)c3N2)c1
InChIInChI=1S/C19H23F3N4O2/c1-18(2,3)25-17(27)13-10-23-26-15(19(20,21)22)9-14(24-16(13)26)11-6-5-7-12(8-11)28-4/h5-8,10,14-15,24H,9H2,1-4H3,(H,25,27)
InChIKeyBDBQDRWVUVQCIA-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.08
Rot. Bonds3

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

N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3143703) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3143703
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC NameN-tert-butyl-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)NC(C)(C)C)c3N2)c1
InChIInChI=1S/C19H23F3N4O2/c1-18(2,3)25-17(27)13-10-23-26-15(19(20,21)22)9-14(24-16(13)26)11-6-5-7-12(8-11)28-4/h5-8,10,14-15,24H,9H2,1-4H3,(H,25,27)
InChIKeyBDBQDRWVUVQCIA-UHFFFAOYSA-N
XLogP4.08
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3143703) is N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-tert-butyl-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)NC(C)(C)C)c3N2)c1.
What is the InChIKey of N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BDBQDRWVUVQCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-18(2,3)25-17(27)13-10-23-26-15(19(20,21)22)9-14(24-16(13)26)11-6-5-7-12(8-11)28-4/h5-8,10,14-15,24H,9H2,1-4H3,(H,25,27).
What are the key properties of N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3143703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).