5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C23H19N3O3 — CID 30909183

IUPAC5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCc1cc(=O)oc2cc(OCc3c(C#N)c(C)nn3-c3ccccc3)ccc12
InChIInChI=1S/C23H19N3O3/c1-3-16-11-23(27)29-22-12-18(9-10-19(16)22)28-14-21-20(13-24)15(2)25-26(21)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3
InChIKeyWQCKVKUOVZTFBK-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.30
Rot. Bonds5

About 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 30909183) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID30909183
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCc1cc(=O)oc2cc(OCc3c(C#N)c(C)nn3-c3ccccc3)ccc12
InChIInChI=1S/C23H19N3O3/c1-3-16-11-23(27)29-22-12-18(9-10-19(16)22)28-14-21-20(13-24)15(2)25-26(21)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3
InChIKeyWQCKVKUOVZTFBK-UHFFFAOYSA-N
XLogP4.30
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.30
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

5-[[3-(2-hydroxyethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489516
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
CID 159646520
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 39017642
N-[2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]ethyl]benzenesulfonamide
CID 139489528
4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 38829443
5-[[4-(cyanomethyl)phenoxy]methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;5-[(2,3-dimethylphenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 139489509
5-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 51216615
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 27928898

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 30909183) is 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is CCc1cc(=O)oc2cc(OCc3c(C#N)c(C)nn3-c3ccccc3)ccc12.
What is the InChIKey of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is WQCKVKUOVZTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-3-16-11-23(27)29-22-12-18(9-10-19(16)22)28-14-21-20(13-24)15(2)25-26(21)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3.
What are the key properties of 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 385.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 30909183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).