2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine

C25H21N5 — CID 58112187

IUPAC2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine
SMILESCc1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(N=C(N)N)cc2)n1
InChIInChI=1S/C25H21N5/c1-16-14-24(30(29-16)21-11-9-20(10-12-21)28-25(26)27)19-8-13-23-18(15-19)7-6-17-4-2-3-5-22(17)23/h2-15H,1H3,(H4,26,27,28)
InChIKeyLTCNUYBEJMIEEZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.06
Rot. Bonds3

About 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine

2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine (PubChem CID 58112187) has the molecular formula C25H21N5 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine
PubChem CID58112187
Molecular FormulaC25H21N5
Molecular Weight391.48 g/mol
Exact Mass391.18
IUPAC Name2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine
SMILESCc1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(N=C(N)N)cc2)n1
InChIInChI=1S/C25H21N5/c1-16-14-24(30(29-16)21-11-9-20(10-12-21)28-25(26)27)19-8-13-23-18(15-19)7-6-17-4-2-3-5-22(17)23/h2-15H,1H3,(H4,26,27,28)
InChIKeyLTCNUYBEJMIEEZ-UHFFFAOYSA-N
XLogP5.06
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine?
The IUPAC name of 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine (CID 58112187) is 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine.
What is the SMILES notation for 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine?
The canonical SMILES for 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine is Cc1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(N=C(N)N)cc2)n1.
What is the InChIKey of 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine?
The InChIKey is LTCNUYBEJMIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5/c1-16-14-24(30(29-16)21-11-9-20(10-12-21)28-25(26)27)19-8-13-23-18(15-19)7-6-17-4-2-3-5-22(17)23/h2-15H,1H3,(H4,26,27,28).
What are the key properties of 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine?
2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine has a molecular weight of 391.48 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine is sourced from PubChem (CID 58112187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).