1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine

C23H29N5O — CID 111183544

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H29N5O/c1-5-24-23(25-15-19-11-13-21(29-4)14-12-19)26-16-22-17(2)27-28(18(22)3)20-9-7-6-8-10-20/h6-14H,5,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyMBHBWNTXUORKHZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.75
Rot. Bonds7

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111183544) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111183544
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H29N5O/c1-5-24-23(25-15-19-11-13-21(29-4)14-12-19)26-16-22-17(2)27-28(18(22)3)20-9-7-6-8-10-20/h6-14H,5,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyMBHBWNTXUORKHZ-UHFFFAOYSA-N
XLogP3.75
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 110954308
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111213226
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850996
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938546
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597794
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
CID 60543579
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)butan-2-yl]urea
CID 60595873

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (CID 111183544) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is MBHBWNTXUORKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-5-24-23(25-15-19-11-13-21(29-4)14-12-19)26-16-22-17(2)27-28(18(22)3)20-9-7-6-8-10-20/h6-14H,5,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 391.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).