ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate

C25H27FN4O3 — CID 66614379

IUPACethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)n2)CC1
InChIInChI=1S/C25H27FN4O3/c1-2-33-24(31)18-9-13-20(14-10-18)30-16-15-22(29-30)17-7-11-19(12-8-17)27-25(32)28-23-6-4-3-5-21(23)26/h3-8,11-12,15-16,18,20H,2,9-10,13-14H2,1H3,(H2,27,28,32)
InChIKeyUPKGGOWDTYFUIX-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.63
Rot. Bonds6

About ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 66614379) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID66614379
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Nameethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)n2)CC1
InChIInChI=1S/C25H27FN4O3/c1-2-33-24(31)18-9-13-20(14-10-18)30-16-15-22(29-30)17-7-11-19(12-8-17)27-25(32)28-23-6-4-3-5-21(23)26/h3-8,11-12,15-16,18,20H,2,9-10,13-14H2,1H3,(H2,27,28,32)
InChIKeyUPKGGOWDTYFUIX-UHFFFAOYSA-N
XLogP5.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 66614379) is ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is UPKGGOWDTYFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-2-33-24(31)18-9-13-20(14-10-18)30-16-15-22(29-30)17-7-11-19(12-8-17)27-25(32)28-23-6-4-3-5-21(23)26/h3-8,11-12,15-16,18,20H,2,9-10,13-14H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).