ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

C20H18F2N4O3 — CID 1491289

IUPACethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyAQTMKFNVSBXZSY-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.59
Rot. Bonds5

About ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 1491289) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID1491289
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Nameethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyAQTMKFNVSBXZSY-UHFFFAOYSA-N
XLogP3.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (CID 1491289) is ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C.
What is the InChIKey of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is AQTMKFNVSBXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27).
What are the key properties of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 1491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).