2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine

C20H29N5 — CID 110958515

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C20H29N5/c1-2-21-20(24-19-11-7-4-8-12-19)22-13-18-14-23-25(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19H,2,4,7-8,11-13,15H2,1H3,(H2,21,22,24)
InChIKeyPINLWKOOTWFNOX-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.32
Rot. Bonds6

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine

2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine (PubChem CID 110958515) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
PubChem CID110958515
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NC1CCCCC1
InChIInChI=1S/C20H29N5/c1-2-21-20(24-19-11-7-4-8-12-19)22-13-18-14-23-25(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19H,2,4,7-8,11-13,15H2,1H3,(H2,21,22,24)
InChIKeyPINLWKOOTWFNOX-UHFFFAOYSA-N
XLogP3.32
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.32
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-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914763
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-cyclohexyl-3-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 110959175
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110986021
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine (CID 110958515) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NC1CCCCC1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine?
The InChIKey is PINLWKOOTWFNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-2-21-20(24-19-11-7-4-8-12-19)22-13-18-14-23-25(16-18)15-17-9-5-3-6-10-17/h3,5-6,9-10,14,16,19H,2,4,7-8,11-13,15H2,1H3,(H2,21,22,24).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine?
2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine has a molecular weight of 339.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine is sourced from PubChem (CID 110958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).