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

C33H27N5O2 — CID 86280747

IUPAC1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESNCC(=O)Nc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C33H27N5O2/c34-20-32(39)36-26-14-16-27(17-15-26)38-31(19-30(37-38)33(40)35-21-22-6-2-1-3-7-22)25-13-12-24-11-10-23-8-4-5-9-28(23)29(24)18-25/h1-19H,20-21,34H2,(H,35,40)(H,36,39)
InChIKeyABPWQIOJIVZWFI-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.67
Rot. Bonds7

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

1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide (PubChem CID 86280747) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide
PubChem CID86280747
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Name1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide
SMILESNCC(=O)Nc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2-c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C33H27N5O2/c34-20-32(39)36-26-14-16-27(17-15-26)38-31(19-30(37-38)33(40)35-21-22-6-2-1-3-7-22)25-13-12-24-11-10-23-8-4-5-9-28(23)29(24)18-25/h1-19H,20-21,34H2,(H,35,40)(H,36,39)
InChIKeyABPWQIOJIVZWFI-UHFFFAOYSA-N
XLogP5.67
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.67
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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Related Compounds

N-[4-(3-methyl-5-phenanthren-3-ylpyrazol-1-yl)phenyl]butanamide
CID 118438364
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CID 53002283
N-benzyl-4-[[2-(naphthalen-2-ylamino)acetyl]amino]benzamide
CID 54839752
5-naphthalen-2-yl-1-phenyl-N-[(2S)-1-phenylpropan-2-yl]pyrazole-3-carboxamide
CID 57222827
[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate
CID 176908528
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063
N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 60509217
2-amino-N-(4-phenylphenyl)acetamide
CID 43218250
N-(2-hydroxyethyl)-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 78888374
5-(4-methoxyphenyl)-1-phenyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrazole-3-carboxamide
CID 55824547
1-phenyl-5-pyridin-4-yl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 53006265
2-N-benzyl-6-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109097257

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide (CID 86280747) is 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide is NCC(=O)Nc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2-c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
The InChIKey is ABPWQIOJIVZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c34-20-32(39)36-26-14-16-27(17-15-26)38-31(19-30(37-38)33(40)35-21-22-6-2-1-3-7-22)25-13-12-24-11-10-23-8-4-5-9-28(23)29(24)18-25/h1-19H,20-21,34H2,(H,35,40)(H,36,39).
What are the key properties of 1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide?
1-[4-[(2-aminoacetyl)amino]phenyl]-N-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.67, 7 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-benzyl-5-phenanthren-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 86280747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).