ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

C18H18FN5O3 — CID 17021963

IUPACethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)nn1C
InChIInChI=1S/C18H18FN5O3/c1-3-27-18(26)15-10-14(21-23(15)2)17(25)20-16-7-8-24(22-16)11-12-5-4-6-13(19)9-12/h4-10H,3,11H2,1-2H3,(H,20,22,25)
InChIKeyRCHCIBCBWMZDRT-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.23
Rot. Bonds6

About ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 17021963) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID17021963
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Nameethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)nn1C
InChIInChI=1S/C18H18FN5O3/c1-3-27-18(26)15-10-14(21-23(15)2)17(25)20-16-7-8-24(22-16)11-12-5-4-6-13(19)9-12/h4-10H,3,11H2,1-2H3,(H,20,22,25)
InChIKeyRCHCIBCBWMZDRT-UHFFFAOYSA-N
XLogP2.23
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (CID 17021963) is ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)nn1C.
What is the InChIKey of ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is RCHCIBCBWMZDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-3-27-18(26)15-10-14(21-23(15)2)17(25)20-16-7-8-24(22-16)11-12-5-4-6-13(19)9-12/h4-10H,3,11H2,1-2H3,(H,20,22,25).
What are the key properties of ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 17021963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).