1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride

C21H27ClN6O — CID 52989641

IUPAC1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride
SMILESCOc1cccc(C2NNCC2CNCc2ccccc2Cn2cncn2)c1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-28-20-8-4-7-16(9-20)21-19(12-24-26-21)11-22-10-17-5-2-3-6-18(17)13-27-15-23-14-25-27;/h2-9,14-15,19,21-22,24,26H,10-13H2,1H3;1H
InChIKeyVNYQMMYMKJSPRM-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.31
Rot. Bonds8

About 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride

1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride (PubChem CID 52989641) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride
PubChem CID52989641
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride
SMILESCOc1cccc(C2NNCC2CNCc2ccccc2Cn2cncn2)c1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-28-20-8-4-7-16(9-20)21-19(12-24-26-21)11-22-10-17-5-2-3-6-18(17)13-27-15-23-14-25-27;/h2-9,14-15,19,21-22,24,26H,10-13H2,1H3;1H
InChIKeyVNYQMMYMKJSPRM-UHFFFAOYSA-N
XLogP2.31
TPSA76.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride (CID 52989641) is 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride is COc1cccc(C2NNCC2CNCc2ccccc2Cn2cncn2)c1.Cl.
What is the InChIKey of 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride?
The InChIKey is VNYQMMYMKJSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.ClH/c1-28-20-8-4-7-16(9-20)21-19(12-24-26-21)11-22-10-17-5-2-3-6-18(17)13-27-15-23-14-25-27;/h2-9,14-15,19,21-22,24,26H,10-13H2,1H3;1H.
What are the key properties of 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride?
1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)pyrazolidin-4-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 52989641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).