ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate

C15H12F2N4O2 — CID 169159897

IUPACethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C(F)F)c3ccccc32)nc1
InChIInChI=1S/C15H12F2N4O2/c1-2-23-14(22)9-7-18-15(19-8-9)21-11-6-4-3-5-10(11)12(20-21)13(16)17/h3-8,13H,2H2,1H3
InChIKeyWPYICMVVIYYVLI-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate

ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate (PubChem CID 169159897) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate
PubChem CID169159897
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C(F)F)c3ccccc32)nc1
InChIInChI=1S/C15H12F2N4O2/c1-2-23-14(22)9-7-18-15(19-8-9)21-11-6-4-3-5-10(11)12(20-21)13(16)17/h3-8,13H,2H2,1H3
InChIKeyWPYICMVVIYYVLI-UHFFFAOYSA-N
XLogP2.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate
CID 155061532
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CID 70235299
ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
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1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
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ethyl 6-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 103866910
ethyl 5-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carboxylate
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ethyl 2-[(1S,4S)-5-(1,2-benzoxazol-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxylate
CID 67007134
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate (CID 169159897) is ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C(F)F)c3ccccc32)nc1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate?
The InChIKey is WPYICMVVIYYVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c1-2-23-14(22)9-7-18-15(19-8-9)21-11-6-4-3-5-10(11)12(20-21)13(16)17/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)indazol-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 169159897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).