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

C16H23N5 — CID 111123785

IUPAC1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC(C)C
InChIInChI=1S/C16H23N5/c1-4-17-16(20-13(2)3)18-10-14-11-19-21(12-14)15-8-6-5-7-9-15/h5-9,11-13H,4,10H2,1-3H3,(H2,17,18,20)
InChIKeyLZYZYNCASZFRBI-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.34
Rot. Bonds5

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

1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 111123785) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
PubChem CID111123785
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC(C)C
InChIInChI=1S/C16H23N5/c1-4-17-16(20-13(2)3)18-10-14-11-19-21(12-14)15-8-6-5-7-9-15/h5-9,11-13H,4,10H2,1-3H3,(H2,17,18,20)
InChIKeyLZYZYNCASZFRBI-UHFFFAOYSA-N
XLogP2.34
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.34
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

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111718366
1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950059
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-ethyl-3-(furan-2-ylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 110938804
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710942
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892
N-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956653

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (CID 111123785) is 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is LZYZYNCASZFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-4-17-16(20-13(2)3)18-10-14-11-19-21(12-14)15-8-6-5-7-9-15/h5-9,11-13H,4,10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 285.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111123785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).