methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate

C24H26N2O3 — CID 19023938

IUPACmethyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
SMILESC=CCCc1nn(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(OC)c1C
InChIInChI=1S/C24H26N2O3/c1-5-6-11-22-17(2)23(28-3)26(25-22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(27)29-4/h5,7-10,12-15H,1,6,11,16H2,2-4H3
InChIKeyNXFXUMYUPOWNFI-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.82
Rot. Bonds8

About methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate

methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate (PubChem CID 19023938) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
PubChem CID19023938
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Namemethyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
SMILESC=CCCc1nn(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(OC)c1C
InChIInChI=1S/C24H26N2O3/c1-5-6-11-22-17(2)23(28-3)26(25-22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(27)29-4/h5,7-10,12-15H,1,6,11,16H2,2-4H3
InChIKeyNXFXUMYUPOWNFI-UHFFFAOYSA-N
XLogP4.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
CID 101362622
2-[4-[(5-but-3-enyl-3-ethoxy-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54427543
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
CID 16679785
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate (CID 19023938) is methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate is C=CCCc1nn(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(OC)c1C.
What is the InChIKey of methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is NXFXUMYUPOWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-5-6-11-22-17(2)23(28-3)26(25-22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(27)29-4/h5,7-10,12-15H,1,6,11,16H2,2-4H3.
What are the key properties of methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 390.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 19023938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).