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

C27H23N5O2 — CID 54577251

IUPAC1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CN)cc2)n1
InChIInChI=1S/C27H23N5O2/c1-29-27(34)24-15-25(32(31-24)21-12-10-20(11-13-21)30-26(33)16-28)19-9-8-18-7-6-17-4-2-3-5-22(17)23(18)14-19/h2-15H,16,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyWUSCPTHPSVBMDB-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.10
Rot. Bonds5

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

1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide (PubChem CID 54577251) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide
PubChem CID54577251
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CN)cc2)n1
InChIInChI=1S/C27H23N5O2/c1-29-27(34)24-15-25(32(31-24)21-12-10-20(11-13-21)30-26(33)16-28)19-9-8-18-7-6-17-4-2-3-5-22(17)23(18)14-19/h2-15H,16,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyWUSCPTHPSVBMDB-UHFFFAOYSA-N
XLogP4.10
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.10
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-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide (CID 54577251) is 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide is CNC(=O)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccc(NC(=O)CN)cc2)n1.
What is the InChIKey of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The InChIKey is WUSCPTHPSVBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-29-27(34)24-15-25(32(31-24)21-12-10-20(11-13-21)30-26(33)16-28)19-9-8-18-7-6-17-4-2-3-5-22(17)23(18)14-19/h2-15H,16,28H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-aminoacetyl)amino]phenyl]-N-methyl-5-phenanthren-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 54577251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).