3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

C20H23FN4OS — CID 20857586

IUPAC3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3)sc21
InChIInChI=1S/C20H23FN4OS/c1-24-20-15(18(23-24)14-7-2-3-8-16(14)21)13-17(27-20)19(26)22-9-6-12-25-10-4-5-11-25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,22,26)
InChIKeyPNHOZEMMFKCJQQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.66
Rot. Bonds6

About 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide

3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 20857586) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID20857586
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3)sc21
InChIInChI=1S/C20H23FN4OS/c1-24-20-15(18(23-24)14-7-2-3-8-16(14)21)13-17(27-20)19(26)22-9-6-12-25-10-4-5-11-25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,22,26)
InChIKeyPNHOZEMMFKCJQQ-UHFFFAOYSA-N
XLogP3.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 20857586) is 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CCCC3)sc21.
What is the InChIKey of 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PNHOZEMMFKCJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c1-24-20-15(18(23-24)14-7-2-3-8-16(14)21)13-17(27-20)19(26)22-9-6-12-25-10-4-5-11-25/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,22,26).
What are the key properties of 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide?
3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 20857586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).