1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

C21H29N7 — CID 111953593

IUPAC1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C21H29N7/c1-4-22-21(24-15-20-12-14-25-27(20)3)23-13-8-9-18-16-28(26-17(18)2)19-10-6-5-7-11-19/h5-7,10-12,14,16H,4,8-9,13,15H2,1-3H3,(H2,22,23,24)
InChIKeyXLLPNLSCDOQVNS-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.60
Rot. Bonds8

About 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111953593) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111953593
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C21H29N7/c1-4-22-21(24-15-20-12-14-25-27(20)3)23-13-8-9-18-16-28(26-17(18)2)19-10-6-5-7-11-19/h5-7,10-12,14,16H,4,8-9,13,15H2,1-3H3,(H2,22,23,24)
InChIKeyXLLPNLSCDOQVNS-UHFFFAOYSA-N
XLogP2.60
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014314
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110940344
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111672011
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955317
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851585
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111953593) is 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCCCc1cn(-c2ccccc2)nc1C.
What is the InChIKey of 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is XLLPNLSCDOQVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-4-22-21(24-15-20-12-14-25-27(20)3)23-13-8-9-18-16-28(26-17(18)2)19-10-6-5-7-11-19/h5-7,10-12,14,16H,4,8-9,13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111953593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).