2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine

C15H21N5 — CID 111125787

IUPAC2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NC(C)C
InChIInChI=1S/C15H21N5/c1-12(2)19-15(16-3)17-9-13-10-18-20(11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H2,16,17,19)
InChIKeyGZGWMFWKZAUSMO-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.95
Rot. Bonds4

About 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 111125787) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
PubChem CID111125787
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NC(C)C
InChIInChI=1S/C15H21N5/c1-12(2)19-15(16-3)17-9-13-10-18-20(11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H2,16,17,19)
InChIKeyGZGWMFWKZAUSMO-UHFFFAOYSA-N
XLogP1.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111898501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (CID 111125787) is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine is C/N=C(/NCc1cnn(-c2ccccc2)c1)NC(C)C.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is GZGWMFWKZAUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-12(2)19-15(16-3)17-9-13-10-18-20(11-13)14-7-5-4-6-8-14/h4-8,10-12H,9H2,1-3H3,(H2,16,17,19).
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 271.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).