3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide

C16H23N5 — CID 64772907

IUPAC3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2ccn(C(C)C)n2)c1
InChIInChI=1S/C16H23N5/c1-12(2)21-8-7-15(19-21)11-20(3)10-13-5-4-6-14(9-13)16(17)18/h4-9,12H,10-11H2,1-3H3,(H3,17,18)
InChIKeySSODMKQIQINUHM-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.38
Rot. Bonds6

About 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide

3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide (PubChem CID 64772907) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide
PubChem CID64772907
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2ccn(C(C)C)n2)c1
InChIInChI=1S/C16H23N5/c1-12(2)21-8-7-15(19-21)11-20(3)10-13-5-4-6-14(9-13)16(17)18/h4-9,12H,10-11H2,1-3H3,(H3,17,18)
InChIKeySSODMKQIQINUHM-UHFFFAOYSA-N
XLogP2.38
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
4-[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]benzenecarboximidamide
CID 64773091
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-[[(2-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62968244
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[(5-fluoropyrimidin-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 104606162
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide (CID 64772907) is 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)Cc2ccn(C(C)C)n2)c1.
What is the InChIKey of 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide?
The InChIKey is SSODMKQIQINUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-12(2)21-8-7-15(19-21)11-20(3)10-13-5-4-6-14(9-13)16(17)18/h4-9,12H,10-11H2,1-3H3,(H3,17,18).
What are the key properties of 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide?
3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide has a molecular weight of 285.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 64772907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).