[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C18H20F2N2O3 — CID 166930836

IUPAC[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(C4=C2CCC=C4)C3CO)c(C(F)F)n1
InChIInChI=1S/C18H20F2N2O3/c1-22-8-12(15(21-22)16(19)20)17(24)25-18-7-6-11(14(18)9-23)10-4-2-3-5-13(10)18/h2,4,8,11,14,16,23H,3,5-7,9H2,1H3
InChIKeyXRLVKKOAJNWOII-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.93
Rot. Bonds4

About [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 166930836) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID166930836
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(C4=C2CCC=C4)C3CO)c(C(F)F)n1
InChIInChI=1S/C18H20F2N2O3/c1-22-8-12(15(21-22)16(19)20)17(24)25-18-7-6-11(14(18)9-23)10-4-2-3-5-13(10)18/h2,4,8,11,14,16,23H,3,5-7,9H2,1H3
InChIKeyXRLVKKOAJNWOII-UHFFFAOYSA-N
XLogP2.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethyl)-1-methyl-N-(11-propyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)pyrazole-4-carboxamide
CID 163942841
3-(difluoromethyl)-1-methyl-N-(11-methyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)pyrazole-4-carboxamide
CID 166930749
(10,10-dimethyl-1-tricyclo[5.2.1.02,6]deca-2,5-dienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 163480609
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
3-(difluoromethyl)-N-(3-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl)-1-methylpyrazole-4-carboxamide
CID 146645575
methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 146646257
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519
3-(difluoromethyl)-1-methyl-N-(8-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyrazole-4-carboxamide
CID 162568236
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125
3-(difluoromethyl)-N-[(1S)-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1-methylpyrazole-4-carboxamide
CID 162424065
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-ylmethyl)-N-cyclopropyl-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 71582171
N-[2-[(1R,2S)-2-cyclopropyl-2-methylcyclopropyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 147266616

Frequently Asked Questions

What is the IUPAC name of [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 166930836) is [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC23CCC(C4=C2CCC=C4)C3CO)c(C(F)F)n1.
What is the InChIKey of [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is XRLVKKOAJNWOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-22-8-12(15(21-22)16(19)20)17(24)25-18-7-6-11(14(18)9-23)10-4-2-3-5-13(10)18/h2,4,8,11,14,16,23H,3,5-7,9H2,1H3.
What are the key properties of [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
[11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(hydroxymethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),5-dienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 166930836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).