N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C19H16FN3OS — CID 22517156

IUPACN-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3OS/c1-22(13-9-7-12(20)8-10-13)19(24)17-15-11-25-16-6-4-3-5-14(16)18(15)23(2)21-17/h3-10H,11H2,1-2H3
InChIKeyBXBONFSEMLSPJH-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.11
Rot. Bonds2

About N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517156) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517156
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC NameN-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3OS/c1-22(13-9-7-12(20)8-10-13)19(24)17-15-11-25-16-6-4-3-5-14(16)18(15)23(2)21-17/h3-10H,11H2,1-2H3
InChIKeyBXBONFSEMLSPJH-UHFFFAOYSA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517156) is N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CN(C(=O)c1nn(C)c2c1CSc1ccccc1-2)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BXBONFSEMLSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-22(13-9-7-12(20)8-10-13)19(24)17-15-11-25-16-6-4-3-5-14(16)18(15)23(2)21-17/h3-10H,11H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N,1-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).