3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride

C11H15ClF3N5O — CID 126965572

IUPAC3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
SMILESCOc1nn(C)cc1NCc1cn(C)nc1C(F)(F)F.Cl
InChIInChI=1S/C11H14F3N5O.ClH/c1-18-5-7(9(16-18)11(12,13)14)4-15-8-6-19(2)17-10(8)20-3;/h5-6,15H,4H2,1-3H3;1H
InChIKeyKXFISFCVWQHLAT-UHFFFAOYSA-N
MW325.72 g/mol
LogP2.21
Rot. Bonds4

About 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride

3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride (PubChem CID 126965572) has the molecular formula C11H15ClF3N5O and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
PubChem CID126965572
Molecular FormulaC11H15ClF3N5O
Molecular Weight325.72 g/mol
Exact Mass325.09
IUPAC Name3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
SMILESCOc1nn(C)cc1NCc1cn(C)nc1C(F)(F)F.Cl
InChIInChI=1S/C11H14F3N5O.ClH/c1-18-5-7(9(16-18)11(12,13)14)4-15-8-6-19(2)17-10(8)20-3;/h5-6,15H,4H2,1-3H3;1H
InChIKeyKXFISFCVWQHLAT-UHFFFAOYSA-N
XLogP2.21
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride?
The IUPAC name of 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride (CID 126965572) is 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride.
What is the SMILES notation for 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride?
The canonical SMILES for 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride is COc1nn(C)cc1NCc1cn(C)nc1C(F)(F)F.Cl.
What is the InChIKey of 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride?
The InChIKey is KXFISFCVWQHLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O.ClH/c1-18-5-7(9(16-18)11(12,13)14)4-15-8-6-19(2)17-10(8)20-3;/h5-6,15H,4H2,1-3H3;1H.
What are the key properties of 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride?
3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride has a molecular weight of 325.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride is sourced from PubChem (CID 126965572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).