N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide

C26H21N5O2 — CID 55953532

IUPACN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cc3ccccc3c3cccnc23)c1
InChIInChI=1S/C26H21N5O2/c32-24(17-31-13-5-12-29-31)30-20-8-3-6-18(14-20)16-28-26(33)23-15-19-7-1-2-9-21(19)22-10-4-11-27-25(22)23/h1-15H,16-17H2,(H,28,33)(H,30,32)
InChIKeyXIJJKNDUGMDTED-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.15
Rot. Bonds6

About N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide

N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide (PubChem CID 55953532) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide
PubChem CID55953532
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cc3ccccc3c3cccnc23)c1
InChIInChI=1S/C26H21N5O2/c32-24(17-31-13-5-12-29-31)30-20-8-3-6-18(14-20)16-28-26(33)23-15-19-7-1-2-9-21(19)22-10-4-11-27-25(22)23/h1-15H,16-17H2,(H,28,33)(H,30,32)
InChIKeyXIJJKNDUGMDTED-UHFFFAOYSA-N
XLogP4.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55893796
N-[4-(pyrazol-1-ylmethyl)phenyl]benzo[f]quinoline-5-carboxamide
CID 55970824
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
2-cyclopentylsulfanyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 55953413
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55954551
2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953520
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
N-[[4-(carbamoylamino)phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55754135
N-[3-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 86841993
N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 78884282
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
CID 87037167

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide?
The IUPAC name of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide (CID 55953532) is N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide.
What is the SMILES notation for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide?
The canonical SMILES for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide is O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cc3ccccc3c3cccnc23)c1.
What is the InChIKey of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide?
The InChIKey is XIJJKNDUGMDTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-24(17-31-13-5-12-29-31)30-20-8-3-6-18(14-20)16-28-26(33)23-15-19-7-1-2-9-21(19)22-10-4-11-27-25(22)23/h1-15H,16-17H2,(H,28,33)(H,30,32).
What are the key properties of N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide?
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide is sourced from PubChem (CID 55953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).