3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole

C18H16N2O2 — CID 1481697

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole
SMILESCc1ccccc1Cn1ccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-9-8-16(19-20)14-6-7-17-18(10-14)22-12-21-17/h2-10H,11-12H2,1H3
InChIKeyUUVULZXBTFNMMT-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.64
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole

3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole (PubChem CID 1481697) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole
PubChem CID1481697
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole
SMILESCc1ccccc1Cn1ccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-9-8-16(19-20)14-6-7-17-18(10-14)22-12-21-17/h2-10H,11-12H2,1H3
InChIKeyUUVULZXBTFNMMT-UHFFFAOYSA-N
XLogP3.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tubulin inhibitor 1
CID 137319628
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
3,7-Dimethyl-2-(6-methyl-1,3-benzodioxol-5-yl)-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
CID 24758074
4-(4-Methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435674
4-(4-Methoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435684
4-(3-Fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 145985149
3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorobenzyl)-1H-pyrazole
CID 1481709
2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
CID 16189143
1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(methoxymethyl)piperidine
CID 16189818
methyl 1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16190626
4-(1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
CID 16190894

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole (CID 1481697) is 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole is Cc1ccccc1Cn1ccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole?
The InChIKey is UUVULZXBTFNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-4-2-3-5-15(13)11-20-9-8-16(19-20)14-6-7-17-18(10-14)22-12-21-17/h2-10H,11-12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole?
3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole has a molecular weight of 292.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 1481697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).