1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C16H22ClN5O — CID 111794356

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NC(C)COC
InChIInChI=1S/C16H22ClN5O/c1-12(11-23-3)21-16(18-2)19-8-13-9-20-22(10-13)15-6-4-14(17)5-7-15/h4-7,9-10,12H,8,11H2,1-3H3,(H2,18,19,21)
InChIKeyVZTPFNOMMPDJRN-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.23
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111794356) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111794356
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NC(C)COC
InChIInChI=1S/C16H22ClN5O/c1-12(11-23-3)21-16(18-2)19-8-13-9-20-22(10-13)15-6-4-14(17)5-7-15/h4-7,9-10,12H,8,11H2,1-3H3,(H2,18,19,21)
InChIKeyVZTPFNOMMPDJRN-UHFFFAOYSA-N
XLogP2.23
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.23
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

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111581092
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111581103
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409605
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111581041
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581066
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111581107
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111794356) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)NC(C)COC.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is VZTPFNOMMPDJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12(11-23-3)21-16(18-2)19-8-13-9-20-22(10-13)15-6-4-14(17)5-7-15/h4-7,9-10,12H,8,11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 335.84 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111794356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).