methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate

C19H16N2O3 — CID 19619706

IUPACmethyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C=O)c(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)16-9-5-6-14(10-16)11-21-12-17(13-22)18(20-21)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3
InChIKeyIYNBVUOJIOHYMY-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate

methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate (PubChem CID 19619706) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
PubChem CID19619706
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namemethyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(C=O)c(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)16-9-5-6-14(10-16)11-21-12-17(13-22)18(20-21)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3
InChIKeyIYNBVUOJIOHYMY-UHFFFAOYSA-N
XLogP3.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
2-(4-formyl-3-phenylpyrazol-1-yl)acetate
CID 4195588
(Z)-1-(1-benzyl-3-phenylpyrazol-4-yl)-N-methoxymethanimine
CID 27718163
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
methyl 3-[[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]-4-methylbenzoate
CID 18288690
1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
CID 63275206
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate (CID 19619706) is methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2cc(C=O)c(-c3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate?
The InChIKey is IYNBVUOJIOHYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-24-19(23)16-9-5-6-14(10-16)11-21-12-17(13-22)18(20-21)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3.
What are the key properties of methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate?
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate has a molecular weight of 320.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19619706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).