4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine

C24H29N5O — CID 163250520

IUPAC4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine
SMILESCc1cccc(-c2nn3c(c2C2=CC/C(=N/C=COCCCCN)C=C2)CCC3)n1
InChIInChI=1S/C24H29N5O/c1-18-6-4-7-21(27-18)24-23(22-8-5-15-29(22)28-24)19-9-11-20(12-10-19)26-14-17-30-16-3-2-13-25/h4,6-7,9-11,14,17H,2-3,5,8,12-13,15-16,25H2,1H3/b17-14?,26-20+
InChIKeyPNHKXEYJMTXAFQ-YZGPPNCJSA-N
MW403.53 g/mol
LogP4.21
Rot. Bonds8

About 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine

4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine (PubChem CID 163250520) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine.

Molecular Properties

Compound Name4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine
PubChem CID163250520
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine
SMILESCc1cccc(-c2nn3c(c2C2=CC/C(=N/C=COCCCCN)C=C2)CCC3)n1
InChIInChI=1S/C24H29N5O/c1-18-6-4-7-21(27-18)24-23(22-8-5-15-29(22)28-24)19-9-11-20(12-10-19)26-14-17-30-16-3-2-13-25/h4,6-7,9-11,14,17H,2-3,5,8,12-13,15-16,25H2,1H3/b17-14?,26-20+
InChIKeyPNHKXEYJMTXAFQ-YZGPPNCJSA-N
XLogP4.21
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine with MolForge

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Related Compounds

potassium 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine
CID 163250519
2-(6-methyl-2-pyridinyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 10085133
2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine
CID 66678814
3-(1-benzofuran-2-yl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 10041399
6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-propylbenzimidazole
CID 90695389
(E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide
CID 155215571
4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine
CID 163250580
6-isocyano-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
CID 59323496
7-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline-2-carboxylic acid
CID 69204158
3-[[4-[[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]oxy]pyrimidin-2-yl]amino]benzamide
CID 163567225
tert-butyl 3-methyl-2-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane
CID 156743783
[6-(3-quinolin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2-pyridinyl]methanol
CID 10154449

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine?
The IUPAC name of 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine (CID 163250520) is 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine.
What is the SMILES notation for 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine?
The canonical SMILES for 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine is Cc1cccc(-c2nn3c(c2C2=CC/C(=N/C=COCCCCN)C=C2)CCC3)n1.
What is the InChIKey of 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine?
The InChIKey is PNHKXEYJMTXAFQ-YZGPPNCJSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-6-4-7-21(27-18)24-23(22-8-5-15-29(22)28-24)19-9-11-20(12-10-19)26-14-17-30-16-3-2-13-25/h4,6-7,9-11,14,17H,2-3,5,8,12-13,15-16,25H2,1H3/b17-14?,26-20+.
What are the key properties of 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine?
4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine has a molecular weight of 403.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexa-2,4-dien-1-ylidene]amino]ethenoxy]butan-1-amine is sourced from PubChem (CID 163250520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).