2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide

C25H25N5O2 — CID 90061177

IUPAC2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1
InChIInChI=1S/C25H25N5O2/c1-29-22(13-15-27-29)25(32)28-23-11-9-19(18-26-23)10-12-24(31)30-16-5-8-21(14-17-30)20-6-3-2-4-7-20/h2-4,6-13,15,18H,5,14,16-17H2,1H3,(H,26,28,32)/b12-10+
InChIKeyXLACMRSBAIJAFK-ZRDIBKRKSA-N
MW427.51 g/mol
LogP3.79
Rot. Bonds5

About 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide

2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide (PubChem CID 90061177) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
PubChem CID90061177
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1
InChIInChI=1S/C25H25N5O2/c1-29-22(13-15-27-29)25(32)28-23-11-9-19(18-26-23)10-12-24(31)30-16-5-8-21(14-17-30)20-6-3-2-4-7-20/h2-4,6-13,15,18H,5,14,16-17H2,1H3,(H,26,28,32)/b12-10+
InChIKeyXLACMRSBAIJAFK-ZRDIBKRKSA-N
XLogP3.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide with MolForge

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Related Compounds

N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
CID 90061178
N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
CID 123159211
N-[5-[(E)-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 144568228
2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
CID 123445658
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
CID 90061315
3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 123227594
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 90061188
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 73295371
4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
N-[5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 123401535
5-methyl-N-[5-[(E)-3-[5-(2-methylpyrazol-3-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-3-carboxamide
CID 118261011
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide (CID 90061177) is 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1.
What is the InChIKey of 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is XLACMRSBAIJAFK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-29-22(13-15-27-29)25(32)28-23-11-9-19(18-26-23)10-12-24(31)30-16-5-8-21(14-17-30)20-6-3-2-4-7-20/h2-4,6-13,15,18H,5,14,16-17H2,1H3,(H,26,28,32)/b12-10+.
What are the key properties of 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide?
2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90061177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).