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

C29H27N5O2 — CID 54577455

IUPAC1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C29H27N5O2/c1-2-31-29(36)26-18-27(34(33-26)23-13-11-22(12-14-23)32-28(35)15-16-30)21-10-9-20-8-7-19-5-3-4-6-24(19)25(20)17-21/h3-14,17-18H,2,15-16,30H2,1H3,(H,31,36)(H,32,35)
InChIKeyZVKVMDIHSYKXRQ-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.88
Rot. Bonds7

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

1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide (PubChem CID 54577455) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide
PubChem CID54577455
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CCN)cc2)n1
InChIInChI=1S/C29H27N5O2/c1-2-31-29(36)26-18-27(34(33-26)23-13-11-22(12-14-23)32-28(35)15-16-30)21-10-9-20-8-7-19-5-3-4-6-24(19)25(20)17-21/h3-14,17-18H,2,15-16,30H2,1H3,(H,31,36)(H,32,35)
InChIKeyZVKVMDIHSYKXRQ-UHFFFAOYSA-N
XLogP4.88
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.88
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-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide (CID 54577455) is 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide is CCNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CCN)cc2)n1.
What is the InChIKey of 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The InChIKey is ZVKVMDIHSYKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-2-31-29(36)26-18-27(34(33-26)23-13-11-22(12-14-23)32-28(35)15-16-30)21-10-9-20-8-7-19-5-3-4-6-24(19)25(20)17-21/h3-14,17-18H,2,15-16,30H2,1H3,(H,31,36)(H,32,35).
What are the key properties of 1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.88, 7 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-ethyl-5-phenanthren-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 54577455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).