ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

C18H17ClFN5O3 — CID 19267046

IUPACethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)nn1C
InChIInChI=1S/C18H17ClFN5O3/c1-3-28-18(27)15-9-14(22-24(15)2)17(26)21-16-7-8-25(23-16)10-11-12(19)5-4-6-13(11)20/h4-9H,3,10H2,1-2H3,(H,21,23,26)
InChIKeyDGMPFUAETXSBSM-UHFFFAOYSA-N
MW405.82 g/mol
LogP2.89
Rot. Bonds6

About ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267046) has the molecular formula C18H17ClFN5O3 and a molecular weight of 405.82 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267046
Molecular FormulaC18H17ClFN5O3
Molecular Weight405.82 g/mol
Exact Mass405.10
IUPAC Nameethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)nn1C
InChIInChI=1S/C18H17ClFN5O3/c1-3-28-18(27)15-9-14(22-24(15)2)17(26)21-16-7-8-25(23-16)10-11-12(19)5-4-6-13(11)20/h4-9H,3,10H2,1-2H3,(H,21,23,26)
InChIKeyDGMPFUAETXSBSM-UHFFFAOYSA-N
XLogP2.89
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267046) is ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)nn1C.
What is the InChIKey of ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is DGMPFUAETXSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3/c1-3-28-18(27)15-9-14(22-24(15)2)17(26)21-16-7-8-25(23-16)10-11-12(19)5-4-6-13(11)20/h4-9H,3,10H2,1-2H3,(H,21,23,26).
What are the key properties of ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 405.82 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).