(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate

C19H14N2O4 — CID 3649929

IUPAC(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate
SMILESO=C(OC1=NN(c2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14N2O4/c22-18-15(12-13-6-4-5-9-16(13)24-18)19(23)25-17-10-11-21(20-17)14-7-2-1-3-8-14/h1-9,12H,10-11H2
InChIKeySJHVQKIRZCSNLG-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.17
Rot. Bonds2

About (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate

(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate (PubChem CID 3649929) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate
PubChem CID3649929
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate
SMILESO=C(OC1=NN(c2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14N2O4/c22-18-15(12-13-6-4-5-9-16(13)24-18)19(23)25-17-10-11-21(20-17)14-7-2-1-3-8-14/h1-9,12H,10-11H2
InChIKeySJHVQKIRZCSNLG-UHFFFAOYSA-N
XLogP3.17
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenylpiperazine-1-carbonyl)-2H-chromen-2-one
CID 709819
N-Methyl-N-phenyl-2-oxo-2H-chromene-3-carboxamide
CID 16376796
N-ethyl-2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 739281
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-2H-chromene-3-carboxamide
CID 987668
N-ethyl-N-(3-methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 2242832
3-(4-((Diphenylamino)methyl)-5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-2H-chromen-2-one (11h)
CID 122164721
3-(1,5-diphenyl-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one
CID 3949834
(E)-3-(3-(4-(dimethylamino)phenyl)acryloyl)-2H-chromen-2-one
CID 5907137
3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 7064984
3-[(3R)-2-phenyl-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 44593219
4-[(4-methoxyanilino)methyl]-5-methyl-2-(2-oxochromene-3-carbonyl)-4H-pyrazol-3-one
CID 90680971
3-[3-[4-(Dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 3731386

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate?
The IUPAC name of (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate (CID 3649929) is (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate is O=C(OC1=NN(c2ccccc2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate?
The InChIKey is SJHVQKIRZCSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-18-15(12-13-6-4-5-9-16(13)24-18)19(23)25-17-10-11-21(20-17)14-7-2-1-3-8-14/h1-9,12H,10-11H2.
What are the key properties of (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate?
(2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-3,4-dihydropyrazol-5-yl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3649929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).