2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one

C29H29N5O — CID 71517594

IUPAC2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C29H29N5O/c1-21-12-14-22(15-13-21)29-23(20-34(33-29)24-8-3-2-4-9-24)19-30-16-7-17-31-28-18-27(35)25-10-5-6-11-26(25)32-28/h2-6,8-15,18,20,30H,7,16-17,19H2,1H3,(H2,31,32,35)
InChIKeySLUUHVJLCYSOCO-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.28
Rot. Bonds9

About 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one

2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 71517594) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
PubChem CID71517594
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1
InChIInChI=1S/C29H29N5O/c1-21-12-14-22(15-13-21)29-23(20-34(33-29)24-8-3-2-4-9-24)19-30-16-7-17-31-28-18-27(35)25-10-5-6-11-26(25)32-28/h2-6,8-15,18,20,30H,7,16-17,19H2,1H3,(H2,31,32,35)
InChIKeySLUUHVJLCYSOCO-UHFFFAOYSA-N
XLogP5.28
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one (CID 71517594) is 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is SLUUHVJLCYSOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-21-12-14-22(15-13-21)29-23(20-34(33-29)24-8-3-2-4-9-24)19-30-16-7-17-31-28-18-27(35)25-10-5-6-11-26(25)32-28/h2-6,8-15,18,20,30H,7,16-17,19H2,1H3,(H2,31,32,35).
What are the key properties of 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 463.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 71517594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).