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

C25H27N5O2 — CID 144568228

IUPACN-[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
SMILESC=C/C=C(\C=C)C1=CCCN(C(=O)/C=C/c2ccc(NC(=O)c3ccnn3C)nc2)CC1
InChIInChI=1S/C25H27N5O2/c1-4-7-20(5-2)21-8-6-16-30(17-14-21)24(31)12-10-19-9-11-23(26-18-19)28-25(32)22-13-15-27-29(22)3/h4-5,7-13,15,18H,1-2,6,14,16-17H2,3H3,(H,26,28,32)/b12-10+,20-7+
InChIKeyUNGMOYDZLFMKPV-BOOUZQSRSA-N
MW429.52 g/mol
LogP3.93
Rot. Bonds7

About 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

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 (PubChem CID 144568228) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144568228
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[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
SMILESC=C/C=C(\C=C)C1=CCCN(C(=O)/C=C/c2ccc(NC(=O)c3ccnn3C)nc2)CC1
InChIInChI=1S/C25H27N5O2/c1-4-7-20(5-2)21-8-6-16-30(17-14-21)24(31)12-10-19-9-11-23(26-18-19)28-25(32)22-13-15-27-29(22)3/h4-5,7-13,15,18H,1-2,6,14,16-17H2,3H3,(H,26,28,32)/b12-10+,20-7+
InChIKeyUNGMOYDZLFMKPV-BOOUZQSRSA-N
XLogP3.93
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-methyl-N-(5-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 6468673
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
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
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
2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 114693924
2-methyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 95043723
(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
CID 90225411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)C1=CCCN(C(=O)/C=C/c2ccc(NC(=O)c3ccnn3C)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is UNGMOYDZLFMKPV-BOOUZQSRSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-7-20(5-2)21-8-6-16-30(17-14-21)24(31)12-10-19-9-11-23(26-18-19)28-25(32)22-13-15-27-29(22)3/h4-5,7-13,15,18H,1-2,6,14,16-17H2,3H3,(H,26,28,32)/b12-10+,20-7+.
What are the key properties of 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?
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 has a molecular weight of 429.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144568228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).