ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate

C12H16F2N6O2 — CID 56788266

IUPACethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate
SMILESCCCn1nnnc1Cn1ncc(C(=O)OCC)c1C(F)F
InChIInChI=1S/C12H16F2N6O2/c1-3-5-19-9(16-17-18-19)7-20-10(11(13)14)8(6-15-20)12(21)22-4-2/h6,11H,3-5,7H2,1-2H3
InChIKeyGKHGNBSSOVYHHB-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.44
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate (PubChem CID 56788266) has the molecular formula C12H16F2N6O2 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate
PubChem CID56788266
Molecular FormulaC12H16F2N6O2
Molecular Weight314.30 g/mol
Exact Mass314.13
IUPAC Nameethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate
SMILESCCCn1nnnc1Cn1ncc(C(=O)OCC)c1C(F)F
InChIInChI=1S/C12H16F2N6O2/c1-3-5-19-9(16-17-18-19)7-20-10(11(13)14)8(6-15-20)12(21)22-4-2/h6,11H,3-5,7H2,1-2H3
InChIKeyGKHGNBSSOVYHHB-UHFFFAOYSA-N
XLogP1.44
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 5-(difluoromethyl)-1-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrazole-4-carboxylate
CID 53542496
Ethyl 1-(5-difluoromethoxy-1-methyl-3-pyrazolyl)-5-methyl-4-pyrazolecarboxylate
CID 53681002
Ethyl 1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66677832
Ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 121366399
Ethyl 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 139533720
Ethyl 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139533887
Ethyl 1-(1,2,4-thiadiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176658753
Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176658935
Ethyl 1-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 176658946
Ethyl 1-[(4-ethoxycarbonyl-5-methylpyrazol-1-yl)methyl]-3-methylpyrazole-4-carboxylate
CID 139177891
Ethyl 5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3163560
Ethyl 7-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 16419947

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate (CID 56788266) is ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate is CCCn1nnnc1Cn1ncc(C(=O)OCC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is GKHGNBSSOVYHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N6O2/c1-3-5-19-9(16-17-18-19)7-20-10(11(13)14)8(6-15-20)12(21)22-4-2/h6,11H,3-5,7H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(1-propyltetrazol-5-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56788266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).