methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

C19H19F2N3O3 — CID 146646257

IUPACmethyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)C1C2CCC1(NC(=O)c1cn(C)nc1C(F)F)c1ccccc12
InChIInChI=1S/C19H19F2N3O3/c1-24-9-12(15(23-24)16(20)21)17(25)22-19-8-7-11(14(19)18(26)27-2)10-5-3-4-6-13(10)19/h3-6,9,11,14,16H,7-8H2,1-2H3,(H,22,25)
InChIKeyIBWXYTCTDMGVFU-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.66
Rot. Bonds4

About methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (PubChem CID 146646257) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
PubChem CID146646257
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)C1C2CCC1(NC(=O)c1cn(C)nc1C(F)F)c1ccccc12
InChIInChI=1S/C19H19F2N3O3/c1-24-9-12(15(23-24)16(20)21)17(25)22-19-8-7-11(14(19)18(26)27-2)10-5-3-4-6-13(10)19/h3-6,9,11,14,16H,7-8H2,1-2H3,(H,22,25)
InChIKeyIBWXYTCTDMGVFU-UHFFFAOYSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (CID 146646257) is methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is COC(=O)C1C2CCC1(NC(=O)c1cn(C)nc1C(F)F)c1ccccc12.
What is the InChIKey of methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The InChIKey is IBWXYTCTDMGVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-24-9-12(15(23-24)16(20)21)17(25)22-19-8-7-11(14(19)18(26)27-2)10-5-3-4-6-13(10)19/h3-6,9,11,14,16H,7-8H2,1-2H3,(H,22,25).
What are the key properties of methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 146646257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).