2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine

C25H31N7O — CID 111271265

IUPAC2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C25H31N7O/c1-4-28-25(31(2)18-19-12-14-21(33-3)15-13-19)29-16-8-11-23-22(17-26)24(27)32(30-23)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16,18,27H2,1-3H3,(H,28,29)
InChIKeyPBYPDYPROVGJKF-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.36
Rot. Bonds9

About 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111271265) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111271265
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C25H31N7O/c1-4-28-25(31(2)18-19-12-14-21(33-3)15-13-19)29-16-8-11-23-22(17-26)24(27)32(30-23)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16,18,27H2,1-3H3,(H,28,29)
InChIKeyPBYPDYPROVGJKF-UHFFFAOYSA-N
XLogP3.36
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine (CID 111271265) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is PBYPDYPROVGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-4-28-25(31(2)18-19-12-14-21(33-3)15-13-19)29-16-8-11-23-22(17-26)24(27)32(30-23)20-9-6-5-7-10-20/h5-7,9-10,12-15H,4,8,11,16,18,27H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine?
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 445.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111271265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).