5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

C19H18N2O5 — CID 11302666

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O5/c1-22-17-7-12(8-18(23-2)19(17)24-3)14-9-13(20-21-14)11-4-5-15-16(6-11)26-10-25-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDGNHCFDJPQYREC-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.50
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole (PubChem CID 11302666) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
PubChem CID11302666
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
SMILESCOc1cc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O5/c1-22-17-7-12(8-18(23-2)19(17)24-3)14-9-13(20-21-14)11-4-5-15-16(6-11)26-10-25-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDGNHCFDJPQYREC-UHFFFAOYSA-N
XLogP3.50
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Emrusolmin
CID 44608289
XN-0502
CID 46183322
5-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 91973276
4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 91973278
6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
CID 137348793
4-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 73334659
4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141435682
5-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141435695
7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
CID 141477178
2-[4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-5-[(2-methylprop-2-en-1-yl)oxy]phenol
CID 2001082
2-(5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl)phenol
CID 846291
5-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-amine
CID 53329390

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole (CID 11302666) is 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole is COc1cc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole?
The InChIKey is DGNHCFDJPQYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-22-17-7-12(8-18(23-2)19(17)24-3)14-9-13(20-21-14)11-4-5-15-16(6-11)26-10-25-15/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole?
5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole has a molecular weight of 354.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole is sourced from PubChem (CID 11302666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).