1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide

C21H18FN3O2S — CID 26179859

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NOCc3ccccc3)cc12
InChIInChI=1S/C21H18FN3O2S/c1-14-18-11-19(20(26)24-27-13-16-5-3-2-4-6-16)28-21(18)25(23-14)12-15-7-9-17(22)10-8-15/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyYDQJWGYTOXUFBN-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.46
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 26179859) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
PubChem CID26179859
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NOCc3ccccc3)cc12
InChIInChI=1S/C21H18FN3O2S/c1-14-18-11-19(20(26)24-27-13-16-5-3-2-4-6-16)28-21(18)25(23-14)12-15-7-9-17(22)10-8-15/h2-11H,12-13H2,1H3,(H,24,26)
InChIKeyYDQJWGYTOXUFBN-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide (CID 26179859) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NOCc3ccccc3)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YDQJWGYTOXUFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-14-18-11-19(20(26)24-27-13-16-5-3-2-4-6-16)28-21(18)25(23-14)12-15-7-9-17(22)10-8-15/h2-11H,12-13H2,1H3,(H,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 26179859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).