N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide

C18H23FN4O — CID 120882646

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1nc(C)c(C(=O)Nc2ccc3c(c2F)CCNC3)c1C
InChIInChI=1S/C18H23FN4O/c1-4-9-23-12(3)16(11(2)22-23)18(24)21-15-6-5-13-10-20-8-7-14(13)17(15)19/h5-6,20H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyKBKZTQMJFUFEGK-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.95
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide (PubChem CID 120882646) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
PubChem CID120882646
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1nc(C)c(C(=O)Nc2ccc3c(c2F)CCNC3)c1C
InChIInChI=1S/C18H23FN4O/c1-4-9-23-12(3)16(11(2)22-23)18(24)21-15-6-5-13-10-20-8-7-14(13)17(15)19/h5-6,20H,4,7-10H2,1-3H3,(H,21,24)
InChIKeyKBKZTQMJFUFEGK-UHFFFAOYSA-N
XLogP2.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide (CID 120882646) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide is CCCn1nc(C)c(C(=O)Nc2ccc3c(c2F)CCNC3)c1C.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide?
The InChIKey is KBKZTQMJFUFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-4-9-23-12(3)16(11(2)22-23)18(24)21-15-6-5-13-10-20-8-7-14(13)17(15)19/h5-6,20H,4,7-10H2,1-3H3,(H,21,24).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 120882646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).