methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate

C23H19FN6O3 — CID 39003816

IUPACmethyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)cc2)nn1
InChIInChI=1S/C23H19FN6O3/c1-33-23(32)19-13-29(28-26-19)16-11-7-15(8-12-16)25-22(31)21-18-3-2-4-20(18)30(27-21)17-9-5-14(24)6-10-17/h5-13H,2-4H2,1H3,(H,25,31)
InChIKeyKQTLWOKFFGVRBP-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.12
Rot. Bonds5

About methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate

methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate (PubChem CID 39003816) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate
PubChem CID39003816
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Namemethyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)cc2)nn1
InChIInChI=1S/C23H19FN6O3/c1-33-23(32)19-13-29(28-26-19)16-11-7-15(8-12-16)25-22(31)21-18-3-2-4-20(18)30(27-21)17-9-5-14(24)6-10-17/h5-13H,2-4H2,1H3,(H,25,31)
InChIKeyKQTLWOKFFGVRBP-UHFFFAOYSA-N
XLogP3.12
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate (CID 39003816) is methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCC4)cc2)nn1.
What is the InChIKey of methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate?
The InChIKey is KQTLWOKFFGVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-33-23(32)19-13-29(28-26-19)16-11-7-15(8-12-16)25-22(31)21-18-3-2-4-20(18)30(27-21)17-9-5-14(24)6-10-17/h5-13H,2-4H2,1H3,(H,25,31).
What are the key properties of methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate?
methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate has a molecular weight of 446.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 39003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).