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

C16H23N5O — CID 111073831

IUPAC1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H23N5O/c1-4-20(5-2)16(17)18-12-13-10-11-21(19-13)14-6-8-15(22-3)9-7-14/h6-11H,4-5,12H2,1-3H3,(H2,17,18)
InChIKeyKUOHVSMRDANVMZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.04
Rot. Bonds6

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

1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (PubChem CID 111073831) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
PubChem CID111073831
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H23N5O/c1-4-20(5-2)16(17)18-12-13-10-11-21(19-13)14-6-8-15(22-3)9-7-14/h6-11H,4-5,12H2,1-3H3,(H2,17,18)
InChIKeyKUOHVSMRDANVMZ-UHFFFAOYSA-N
XLogP2.04
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 110030402
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920712
1-butyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 111158879
1,1-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821247
4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111073884
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111073865
1-(2,3-dihydro-1H-inden-5-yl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073863
ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163356
(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (CID 111073831) is 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is CCN(CC)/C(N)=N/Cc1ccn(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The InChIKey is KUOHVSMRDANVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-4-20(5-2)16(17)18-12-13-10-11-21(19-13)14-6-8-15(22-3)9-7-14/h6-11H,4-5,12H2,1-3H3,(H2,17,18).
What are the key properties of 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is sourced from PubChem (CID 111073831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).