[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate

C23H14ClN3O4 — CID 56614342

IUPAC[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate
SMILESCc1oc2ccc(OC(=O)c3cccnc3)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C23H14ClN3O4/c1-13-20-21(26-27(22(20)28)16-6-4-15(24)5-7-16)18-11-17(8-9-19(18)30-13)31-23(29)14-3-2-10-25-12-14/h2-12H,1H3
InChIKeyZFKDBYKNDZPLEK-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.66
Rot. Bonds3

About [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate

[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate (PubChem CID 56614342) has the molecular formula C23H14ClN3O4 and a molecular weight of 431.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate
PubChem CID56614342
Molecular FormulaC23H14ClN3O4
Molecular Weight431.84 g/mol
Exact Mass431.07
IUPAC Name[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate
SMILESCc1oc2ccc(OC(=O)c3cccnc3)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2
InChIInChI=1S/C23H14ClN3O4/c1-13-20-21(26-27(22(20)28)16-6-4-15(24)5-7-16)18-11-17(8-9-19(18)30-13)31-23(29)14-3-2-10-25-12-14/h2-12H,1H3
InChIKeyZFKDBYKNDZPLEK-UHFFFAOYSA-N
XLogP4.66
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)-8-hydroxy-3-oxochromeno[4,3-c]pyrazol-4-yl]acetate
CID 56624121
2-(4-chlorophenyl)-4-(2-oxopropyl)chromeno[4,3-c]pyrazol-3-one
CID 70356329
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506681
dibenzofuran-2-yl 3-chlorobenzoate
CID 3985789
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
[3-(ethoxycarbonylamino)-5-fluoro-4-(4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506704
[4-[(2-phenylchromen-4-ylidene)amino]phenyl] pyridine-3-carboxylate
CID 23411845
[4-(5-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506708

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate (CID 56614342) is [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate is Cc1oc2ccc(OC(=O)c3cccnc3)cc2c2nn(-c3ccc(Cl)cc3)c(=O)c1-2.
What is the InChIKey of [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate?
The InChIKey is ZFKDBYKNDZPLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O4/c1-13-20-21(26-27(22(20)28)16-6-4-15(24)5-7-16)18-11-17(8-9-19(18)30-13)31-23(29)14-3-2-10-25-12-14/h2-12H,1H3.
What are the key properties of [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate?
[2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate has a molecular weight of 431.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-methyl-3-oxochromeno[4,3-c]pyrazol-8-yl] pyridine-3-carboxylate is sourced from PubChem (CID 56614342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).