N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide

C31H29N5O2 — CID 155810741

IUPACN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C31H29N5O2/c1-38-27-15-8-12-25(20-27)30-28(22-36(35-30)26-13-6-3-7-14-26)24-16-19-33-29(21-24)32-17-9-18-34-31(37)23-10-4-2-5-11-23/h2-8,10-16,19-22H,9,17-18H2,1H3,(H,32,33)(H,34,37)
InChIKeyLLROBNLQKOTGIL-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.84
Rot. Bonds10

About N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide

N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (PubChem CID 155810741) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
PubChem CID155810741
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC NameN-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C31H29N5O2/c1-38-27-15-8-12-25(20-27)30-28(22-36(35-30)26-13-6-3-7-14-26)24-16-19-33-29(21-24)32-17-9-18-34-31(37)23-10-4-2-5-11-23/h2-8,10-16,19-22H,9,17-18H2,1H3,(H,32,33)(H,34,37)
InChIKeyLLROBNLQKOTGIL-UHFFFAOYSA-N
XLogP5.84
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
2-(4-methoxyphenyl)-N-[6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 58082451
Pyrazole scaffold, 16
CID 25218470
N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide
CID 60147025
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57395101
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2512205
N-[4-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]nicotinamide
CID 2810251
N-(4-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3792007
N-(2-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 4298774
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide (CID 155810741) is N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is LLROBNLQKOTGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-38-27-15-8-12-25(20-27)30-28(22-36(35-30)26-13-6-3-7-14-26)24-16-19-33-29(21-24)32-17-9-18-34-31(37)23-10-4-2-5-11-23/h2-8,10-16,19-22H,9,17-18H2,1H3,(H,32,33)(H,34,37).
What are the key properties of N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide?
N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 503.61 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 155810741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).