N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide

C14H14BrN3O2S — CID 155959053

IUPACN-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
SMILESCn1[nH]c(=O)cc1C(=O)NC1CSCc2ccc(Br)cc21
InChIInChI=1S/C14H14BrN3O2S/c1-18-12(5-13(19)17-18)14(20)16-11-7-21-6-8-2-3-9(15)4-10(8)11/h2-5,11H,6-7H2,1H3,(H,16,20)(H,17,19)
InChIKeyZETWHGRSTOTNEP-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.19
Rot. Bonds2

About N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide

N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide (PubChem CID 155959053) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
PubChem CID155959053
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC NameN-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
SMILESCn1[nH]c(=O)cc1C(=O)NC1CSCc2ccc(Br)cc21
InChIInChI=1S/C14H14BrN3O2S/c1-18-12(5-13(19)17-18)14(20)16-11-7-21-6-8-2-3-9(15)4-10(8)11/h2-5,11H,6-7H2,1H3,(H,16,20)(H,17,19)
InChIKeyZETWHGRSTOTNEP-UHFFFAOYSA-N
XLogP2.19
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide (CID 155959053) is N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide is Cn1[nH]c(=O)cc1C(=O)NC1CSCc2ccc(Br)cc21.
What is the InChIKey of N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
The InChIKey is ZETWHGRSTOTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-18-12(5-13(19)17-18)14(20)16-11-7-21-6-8-2-3-9(15)4-10(8)11/h2-5,11H,6-7H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide?
N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide has a molecular weight of 368.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3,4-dihydro-1H-isothiochromen-4-yl)-2-methyl-5-oxo-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155959053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).