2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C27H36N6 — CID 111393481

IUPAC2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H36N6/c1-22-25(21-33(31-22)26-10-4-3-5-11-26)9-8-16-29-27(28-2)30-19-23-12-14-24(15-13-23)20-32-17-6-7-18-32/h3-5,10-15,21H,6-9,16-20H2,1-2H3,(H2,28,29,30)
InChIKeyPPMIFZOIENHMPZ-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.07
Rot. Bonds9

About 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111393481) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111393481
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C27H36N6/c1-22-25(21-33(31-22)26-10-4-3-5-11-26)9-8-16-29-27(28-2)30-19-23-12-14-24(15-13-23)20-32-17-6-7-18-32/h3-5,10-15,21H,6-9,16-20H2,1-2H3,(H2,28,29,30)
InChIKeyPPMIFZOIENHMPZ-UHFFFAOYSA-N
XLogP4.07
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110953005
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111200560
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851585
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522859
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198739
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111361270
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111534287
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110995945
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111865743
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111393481) is 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PPMIFZOIENHMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-22-25(21-33(31-22)26-10-4-3-5-11-26)9-8-16-29-27(28-2)30-19-23-12-14-24(15-13-23)20-32-17-6-7-18-32/h3-5,10-15,21H,6-9,16-20H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 444.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111393481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).