1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine

C16H21N5O — CID 110030402

IUPAC1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)N(C)C3CC3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-20(13-3-4-13)16(17)18-11-12-9-10-21(19-12)14-5-7-15(22-2)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,17,18)
InChIKeyYTHXKSSVBRORSB-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.79
Rot. Bonds5

About 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine

1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine (PubChem CID 110030402) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
PubChem CID110030402
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
SMILESCOc1ccc(-n2ccc(C/N=C(\N)N(C)C3CC3)n2)cc1
InChIInChI=1S/C16H21N5O/c1-20(13-3-4-13)16(17)18-11-12-9-10-21(19-12)14-5-7-15(22-2)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,17,18)
InChIKeyYTHXKSSVBRORSB-UHFFFAOYSA-N
XLogP1.79
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine (CID 110030402) is 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine is COc1ccc(-n2ccc(C/N=C(\N)N(C)C3CC3)n2)cc1.
What is the InChIKey of 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine?
The InChIKey is YTHXKSSVBRORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20(13-3-4-13)16(17)18-11-12-9-10-21(19-12)14-5-7-15(22-2)8-6-14/h5-10,13H,3-4,11H2,1-2H3,(H2,17,18).
What are the key properties of 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine?
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine has a molecular weight of 299.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 110030402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).