1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide

C28H25N5O2 — CID 54577457

IUPAC1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C28H25N5O2/c1-30-28(35)25-17-26(33(32-25)22-11-9-21(10-12-22)31-27(34)14-15-29)20-8-13-24-19(16-20)7-6-18-4-2-3-5-23(18)24/h2-13,16-17H,14-15,29H2,1H3,(H,30,35)(H,31,34)
InChIKeyJDPSICLRQTXXGN-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide

1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide (PubChem CID 54577457) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide
PubChem CID54577457
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C28H25N5O2/c1-30-28(35)25-17-26(33(32-25)22-11-9-21(10-12-22)31-27(34)14-15-29)20-8-13-24-19(16-20)7-6-18-4-2-3-5-23(18)24/h2-13,16-17H,14-15,29H2,1H3,(H,30,35)(H,31,34)
InChIKeyJDPSICLRQTXXGN-UHFFFAOYSA-N
XLogP4.49
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide (CID 54577457) is 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide is CNC(=O)c1cc(-c2ccc3c(ccc4ccccc43)c2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide?
The InChIKey is JDPSICLRQTXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-30-28(35)25-17-26(33(32-25)22-11-9-21(10-12-22)31-27(34)14-15-29)20-8-13-24-19(16-20)7-6-18-4-2-3-5-23(18)24/h2-13,16-17H,14-15,29H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide?
1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-phenanthren-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 54577457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).