1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide

C20H25FN4O — CID 120882272

IUPAC1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1C1CC1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)25-17(12-4-5-12)10-16(24-25)19(26)23-15-7-6-13-11-22-9-8-14(13)18(15)21/h6-7,10,12,22H,4-5,8-9,11H2,1-3H3,(H,23,26)
InChIKeyRGPZEALGKAZJLQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.55
Rot. Bonds3

About 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide (PubChem CID 120882272) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide
PubChem CID120882272
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1C1CC1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)25-17(12-4-5-12)10-16(24-25)19(26)23-15-7-6-13-11-22-9-8-14(13)18(15)21/h6-7,10,12,22H,4-5,8-9,11H2,1-3H3,(H,23,26)
InChIKeyRGPZEALGKAZJLQ-UHFFFAOYSA-N
XLogP3.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide (CID 120882272) is 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide is CC(C)(C)n1nc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1C1CC1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide?
The InChIKey is RGPZEALGKAZJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20(2,3)25-17(12-4-5-12)10-16(24-25)19(26)23-15-7-6-13-11-22-9-8-14(13)18(15)21/h6-7,10,12,22H,4-5,8-9,11H2,1-3H3,(H,23,26).
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 120882272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).