(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

C19H14N2O4 — CID 7306232

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(n[nH]c2-c2ccccc2)O1
InChIInChI=1S/C19H14N2O4/c22-16-9-13(12-6-7-14-15(8-12)24-10-23-14)17-18(20-21-19(17)25-16)11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,20,21)/t13-/m0/s1
InChIKeyMHTSSZVQHXLHKU-ZDUSSCGKSA-N
MW334.33 g/mol
LogP3.25
Rot. Bonds2

About (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one

(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (PubChem CID 7306232) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
PubChem CID7306232
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(n[nH]c2-c2ccccc2)O1
InChIInChI=1S/C19H14N2O4/c22-16-9-13(12-6-7-14-15(8-12)24-10-23-14)17-18(20-21-19(17)25-16)11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,20,21)/t13-/m0/s1
InChIKeyMHTSSZVQHXLHKU-ZDUSSCGKSA-N
XLogP3.25
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-fluorophenyl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306086
(4R)-4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306091
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 5302903
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306248
(4R)-4-(3-bromophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306089
(4S)-4-(1,3-benzodioxol-5-yl)-5-methyl-10-phenyl-3,4-dihydropyrano[2,3-h]chromene-2,8-dione
CID 124876785
(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425128
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
(4S)-3-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306126
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
4-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 5302902

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one (CID 7306232) is (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(n[nH]c2-c2ccccc2)O1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
The InChIKey is MHTSSZVQHXLHKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-16-9-13(12-6-7-14-15(8-12)24-10-23-14)17-18(20-21-19(17)25-16)11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one?
(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one has a molecular weight of 334.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one is sourced from PubChem (CID 7306232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).