ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate

C20H18ClFN4O3 — CID 2209358

IUPACethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C20H18ClFN4O3/c1-2-29-19(27)13-6-8-14(9-7-13)23-20(28)24-18-10-11-26(25-18)12-15-16(21)4-3-5-17(15)22/h3-11H,2,12H2,1H3,(H2,23,24,25,28)
InChIKeyWAKOSHZZYXTEAP-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.54
Rot. Bonds6

About ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate

ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate (PubChem CID 2209358) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate
PubChem CID2209358
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Nameethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C20H18ClFN4O3/c1-2-29-19(27)13-6-8-14(9-7-13)23-20(28)24-18-10-11-26(25-18)12-15-16(21)4-3-5-17(15)22/h3-11H,2,12H2,1H3,(H2,23,24,25,28)
InChIKeyWAKOSHZZYXTEAP-UHFFFAOYSA-N
XLogP4.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate (CID 2209358) is ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate?
The InChIKey is WAKOSHZZYXTEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-2-29-19(27)13-6-8-14(9-7-13)23-20(28)24-18-10-11-26(25-18)12-15-16(21)4-3-5-17(15)22/h3-11H,2,12H2,1H3,(H2,23,24,25,28).
What are the key properties of ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate?
ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate has a molecular weight of 416.84 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 2209358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).