8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C17H16FN5OS — CID 53000456

IUPAC8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2cnc[nH]2)c2c1-c1cc(F)ccc1SC2
InChIInChI=1S/C17H16FN5OS/c1-23-16-12-6-10(18)2-3-14(12)25-8-13(16)15(22-23)17(24)20-5-4-11-7-19-9-21-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,21)(H,20,24)
InChIKeyKKCPPXRBESAJOV-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.53
Rot. Bonds4

About 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 53000456) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID53000456
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2cnc[nH]2)c2c1-c1cc(F)ccc1SC2
InChIInChI=1S/C17H16FN5OS/c1-23-16-12-6-10(18)2-3-14(12)25-8-13(16)15(22-23)17(24)20-5-4-11-7-19-9-21-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,21)(H,20,24)
InChIKeyKKCPPXRBESAJOV-UHFFFAOYSA-N
XLogP2.53
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 53000456) is 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCc2cnc[nH]2)c2c1-c1cc(F)ccc1SC2.
What is the InChIKey of 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KKCPPXRBESAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-23-16-12-6-10(18)2-3-14(12)25-8-13(16)15(22-23)17(24)20-5-4-11-7-19-9-21-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,21)(H,20,24).
What are the key properties of 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 53000456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).