6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one

C19H13ClN2O3 — CID 137228410

IUPAC6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3[nH]ncc3-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H13ClN2O3/c1-10-6-18(24)25-17-8-16(23)14(7-13(10)17)19-15(9-21-22-19)11-2-4-12(20)5-3-11/h2-9,23H,1H3,(H,21,22)
InChIKeyHJOOTWOUHKDWGA-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.52
Rot. Bonds2

About 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one

6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 137228410) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one
PubChem CID137228410
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3[nH]ncc3-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C19H13ClN2O3/c1-10-6-18(24)25-17-8-16(23)14(7-13(10)17)19-15(9-21-22-19)11-2-4-12(20)5-3-11/h2-9,23H,1H3,(H,21,22)
InChIKeyHJOOTWOUHKDWGA-UHFFFAOYSA-N
XLogP4.52
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methyl-6-(4-phenyl-1,2-oxazol-5-yl)chromen-2-one
CID 137250269
6-hydroxy-4-methyl-7-nitrochromen-2-one
CID 10987809
N-(5-chloro-2-pyridinyl)-4-(4-methyl-2-oxochromen-7-yl)benzamide
CID 154700861
6-tert-butyl-7-hydroxy-4-methylchromen-2-one
CID 71417823
4-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyridine
CID 160851614
7-methoxy-4-methyl-6-phenylchromen-2-one
CID 102307411
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
7-[[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy]-4-methylchromen-2-one
CID 2040153
4-chloro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
CID 110734310
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
CID 1325577
6-(dihydroxyamino)-4-methyl-2-oxochromen-7-olate
CID 20831207

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one (CID 137228410) is 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O)c(-c3[nH]ncc3-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is HJOOTWOUHKDWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c1-10-6-18(24)25-17-8-16(23)14(7-13(10)17)19-15(9-21-22-19)11-2-4-12(20)5-3-11/h2-9,23H,1H3,(H,21,22).
What are the key properties of 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one?
6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 352.78 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 137228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).