[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride

C10H11ClF3N5O — CID 118008970

IUPAC[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CN.Cl
InChIInChI=1S/C10H10F3N5O.ClH/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13;/h3-5H,2,14H2,1H3;1H
InChIKeySJISYWFYFVTLCA-UHFFFAOYSA-N
MW309.68 g/mol
LogP1.57
Rot. Bonds3

About [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride

[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride (PubChem CID 118008970) has the molecular formula C10H11ClF3N5O and a molecular weight of 309.68 g/mol. Its IUPAC name is [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride
PubChem CID118008970
Molecular FormulaC10H11ClF3N5O
Molecular Weight309.68 g/mol
Exact Mass309.06
IUPAC Name[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CN.Cl
InChIInChI=1S/C10H10F3N5O.ClH/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13;/h3-5H,2,14H2,1H3;1H
InChIKeySJISYWFYFVTLCA-UHFFFAOYSA-N
XLogP1.57
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride?
The IUPAC name of [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride (CID 118008970) is [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CN.Cl.
What is the InChIKey of [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride?
The InChIKey is SJISYWFYFVTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O.ClH/c1-19-8-6(2-14)5-18(17-8)7-3-15-9(16-4-7)10(11,12)13;/h3-5H,2,14H2,1H3;1H.
What are the key properties of [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride?
[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride has a molecular weight of 309.68 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 118008970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).