1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride

C10H12ClF4N5 — CID 126966140

IUPAC1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
SMILESCl.FC(F)n1ccc(CNCc2ccnn2C(F)F)n1
InChIInChI=1S/C10H11F4N5.ClH/c11-9(12)18-4-2-7(17-18)5-15-6-8-1-3-16-19(8)10(13)14;/h1-4,9-10,15H,5-6H2;1H
InChIKeyGEDMEDSQANRFRD-UHFFFAOYSA-N
MW313.69 g/mol
LogP2.58
Rot. Bonds6

About 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride

1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride (PubChem CID 126966140) has the molecular formula C10H12ClF4N5 and a molecular weight of 313.69 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
PubChem CID126966140
Molecular FormulaC10H12ClF4N5
Molecular Weight313.69 g/mol
Exact Mass313.07
IUPAC Name1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
SMILESCl.FC(F)n1ccc(CNCc2ccnn2C(F)F)n1
InChIInChI=1S/C10H11F4N5.ClH/c11-9(12)18-4-2-7(17-18)5-15-6-8-1-3-16-19(8)10(13)14;/h1-4,9-10,15H,5-6H2;1H
InChIKeyGEDMEDSQANRFRD-UHFFFAOYSA-N
XLogP2.58
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride (CID 126966140) is 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride is Cl.FC(F)n1ccc(CNCc2ccnn2C(F)F)n1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride?
The InChIKey is GEDMEDSQANRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N5.ClH/c11-9(12)18-4-2-7(17-18)5-15-6-8-1-3-16-19(8)10(13)14;/h1-4,9-10,15H,5-6H2;1H.
What are the key properties of 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride?
1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride has a molecular weight of 313.69 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 126966140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).