N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine

C13H17F2N3O2S — CID 43787718

IUPACN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NCc2ccc(CSC(F)F)o2)cn1
InChIInChI=1S/C13H17F2N3O2S/c1-19-5-4-18-8-10(6-17-18)16-7-11-2-3-12(20-11)9-21-13(14)15/h2-3,6,8,13,16H,4-5,7,9H2,1H3
InChIKeyIRJNVQOWAZVLTF-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.19
Rot. Bonds9

About N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine

N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine (PubChem CID 43787718) has the molecular formula C13H17F2N3O2S and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine
PubChem CID43787718
Molecular FormulaC13H17F2N3O2S
Molecular Weight317.36 g/mol
Exact Mass317.10
IUPAC NameN-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NCc2ccc(CSC(F)F)o2)cn1
InChIInChI=1S/C13H17F2N3O2S/c1-19-5-4-18-8-10(6-17-18)16-7-11-2-3-12(20-11)9-21-13(14)15/h2-3,6,8,13,16H,4-5,7,9H2,1H3
InChIKeyIRJNVQOWAZVLTF-UHFFFAOYSA-N
XLogP3.19
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The IUPAC name of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine (CID 43787718) is N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine.
What is the SMILES notation for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The canonical SMILES for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine is COCCn1cc(NCc2ccc(CSC(F)F)o2)cn1.
What is the InChIKey of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The InChIKey is IRJNVQOWAZVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2S/c1-19-5-4-18-8-10(6-17-18)16-7-11-2-3-12(20-11)9-21-13(14)15/h2-3,6,8,13,16H,4-5,7,9H2,1H3.
What are the key properties of N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine has a molecular weight of 317.36 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine is sourced from PubChem (CID 43787718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).