3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one

C24H26N4O4 — CID 136669533

IUPAC3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one
SMILESCC(=O)N1N=C(c2c(O)c3ccc(N(C)C)cc3oc2=O)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H26N4O4/c1-14(29)28-20(15-6-8-16(9-7-15)26(2)3)13-19(25-28)22-23(30)18-11-10-17(27(4)5)12-21(18)32-24(22)31/h6-12,20,30H,13H2,1-5H3
InChIKeyNGIQKDZZKFJDFP-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.33
Rot. Bonds4

About 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one

3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one (PubChem CID 136669533) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one
PubChem CID136669533
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one
SMILESCC(=O)N1N=C(c2c(O)c3ccc(N(C)C)cc3oc2=O)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H26N4O4/c1-14(29)28-20(15-6-8-16(9-7-15)26(2)3)13-19(25-28)22-23(30)18-11-10-17(27(4)5)12-21(18)32-24(22)31/h6-12,20,30H,13H2,1-5H3
InChIKeyNGIQKDZZKFJDFP-UHFFFAOYSA-N
XLogP3.33
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one?
The IUPAC name of 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one (CID 136669533) is 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one?
The canonical SMILES for 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one is CC(=O)N1N=C(c2c(O)c3ccc(N(C)C)cc3oc2=O)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one?
The InChIKey is NGIQKDZZKFJDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-14(29)28-20(15-6-8-16(9-7-15)26(2)3)13-19(25-28)22-23(30)18-11-10-17(27(4)5)12-21(18)32-24(22)31/h6-12,20,30H,13H2,1-5H3.
What are the key properties of 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one?
3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one has a molecular weight of 434.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-7-(dimethylamino)-4-hydroxychromen-2-one is sourced from PubChem (CID 136669533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).