N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

C19H15FN4O3S — CID 86998016

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NC1CCSc2c(F)cccc21)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H15FN4O3S/c20-16-3-1-2-15-17(8-9-28-18(15)16)22-19(25)12-10-21-23(11-12)13-4-6-14(7-5-13)24(26)27/h1-7,10-11,17H,8-9H2,(H,22,25)
InChIKeyPNQWUSOALLSHMO-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.89
Rot. Bonds4

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 86998016) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID86998016
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESO=C(NC1CCSc2c(F)cccc21)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H15FN4O3S/c20-16-3-1-2-15-17(8-9-28-18(15)16)22-19(25)12-10-21-23(11-12)13-4-6-14(7-5-13)24(26)27/h1-7,10-11,17H,8-9H2,(H,22,25)
InChIKeyPNQWUSOALLSHMO-UHFFFAOYSA-N
XLogP3.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26008405
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 95068183
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
N-(1-adamantyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699526
N-(3-methylpiperidin-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 120556062
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064

Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 86998016) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is O=C(NC1CCSc2c(F)cccc21)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is PNQWUSOALLSHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c20-16-3-1-2-15-17(8-9-28-18(15)16)22-19(25)12-10-21-23(11-12)13-4-6-14(7-5-13)24(26)27/h1-7,10-11,17H,8-9H2,(H,22,25).
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86998016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).