1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

C15H21N5 — CID 75406975

IUPAC1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCNC(=NCc1cnn(-c2ccccc2)c1)NCC
InChIInChI=1S/C15H21N5/c1-3-16-15(17-4-2)18-10-13-11-19-20(12-13)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H2,16,17,18)
InChIKeyFVRHGMXCDOZQIR-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.95
Rot. Bonds5

About 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 75406975) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID75406975
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCNC(=NCc1cnn(-c2ccccc2)c1)NCC
InChIInChI=1S/C15H21N5/c1-3-16-15(17-4-2)18-10-13-11-19-20(12-13)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H2,16,17,18)
InChIKeyFVRHGMXCDOZQIR-UHFFFAOYSA-N
XLogP1.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-(furan-2-ylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 110938804
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109429887
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710942
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111409947
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111718366
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 75406975) is 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCNC(=NCc1cnn(-c2ccccc2)c1)NCC.
What is the InChIKey of 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FVRHGMXCDOZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-3-16-15(17-4-2)18-10-13-11-19-20(12-13)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 271.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 75406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).