N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide

C21H17N3O3S — CID 1178216

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide
SMILESCc1c(NC(=O)c2cc3ccccc3c(=O)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O3S/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)17-12-14-8-6-7-11-16(14)21(27)28-17/h3-12H,1-2H3,(H,22,25)
InChIKeyAUAUQOKYVVJZMM-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.31
Rot. Bonds3

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide (PubChem CID 1178216) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide
PubChem CID1178216
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide
SMILESCc1c(NC(=O)c2cc3ccccc3c(=O)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O3S/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)17-12-14-8-6-7-11-16(14)21(27)28-17/h3-12H,1-2H3,(H,22,25)
InChIKeyAUAUQOKYVVJZMM-UHFFFAOYSA-N
XLogP3.31
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide (CID 1178216) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide is Cc1c(NC(=O)c2cc3ccccc3c(=O)s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide?
The InChIKey is AUAUQOKYVVJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-18(20(26)24(23(13)2)15-9-4-3-5-10-15)22-19(25)17-12-14-8-6-7-11-16(14)21(27)28-17/h3-12H,1-2H3,(H,22,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxoisothiochromene-3-carboxamide is sourced from PubChem (CID 1178216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).