ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

C20H20FN5O3 — CID 1477621

IUPACethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3cccc(F)c3)cn2)c1C
InChIInChI=1S/C20H20FN5O3/c1-4-29-19(27)18-12(2)25-26(13(18)3)17-9-8-16(11-22-17)24-20(28)23-15-7-5-6-14(21)10-15/h5-11H,4H2,1-3H3,(H2,23,24,28)
InChIKeyWEUFQYMLUFCUQX-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.84
Rot. Bonds5

About ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 1477621) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID1477621
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Nameethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3cccc(F)c3)cn2)c1C
InChIInChI=1S/C20H20FN5O3/c1-4-29-19(27)18-12(2)25-26(13(18)3)17-9-8-16(11-22-17)24-20(28)23-15-7-5-6-14(21)10-15/h5-11H,4H2,1-3H3,(H2,23,24,28)
InChIKeyWEUFQYMLUFCUQX-UHFFFAOYSA-N
XLogP3.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (CID 1477621) is ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)Nc3cccc(F)c3)cn2)c1C.
What is the InChIKey of ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is WEUFQYMLUFCUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-4-29-19(27)18-12(2)25-26(13(18)3)17-9-8-16(11-22-17)24-20(28)23-15-7-5-6-14(21)10-15/h5-11H,4H2,1-3H3,(H2,23,24,28).
What are the key properties of ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3-fluorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 1477621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).