4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine

C19H29BrN4 — CID 143440472

IUPAC4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
SMILESC=C/C=C(\C=C/C)C/C=C(/NCC(C)CC)n1ncc(Br)c1NC
InChIInChI=1S/C19H29BrN4/c1-6-9-16(10-7-2)11-12-18(22-13-15(4)8-3)24-19(21-5)17(20)14-23-24/h6-7,9-10,12,14-15,21-22H,1,8,11,13H2,2-5H3/b10-7-,16-9+,18-12-
InChIKeyQYWQCICJNUUMKD-IOYQSNJKSA-N
MW393.37 g/mol
LogP5.20
Rot. Bonds10

About 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine

4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine (PubChem CID 143440472) has the molecular formula C19H29BrN4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
PubChem CID143440472
Molecular FormulaC19H29BrN4
Molecular Weight393.37 g/mol
Exact Mass392.16
IUPAC Name4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
SMILESC=C/C=C(\C=C/C)C/C=C(/NCC(C)CC)n1ncc(Br)c1NC
InChIInChI=1S/C19H29BrN4/c1-6-9-16(10-7-2)11-12-18(22-13-15(4)8-3)24-19(21-5)17(20)14-23-24/h6-7,9-10,12,14-15,21-22H,1,8,11,13H2,2-5H3/b10-7-,16-9+,18-12-
InChIKeyQYWQCICJNUUMKD-IOYQSNJKSA-N
XLogP5.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine;ethane
CID 143090418
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
(2Z,4E,7Z)-8-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-ethenyl-8-[[3-(methylamino)cyclohepta-2,4,6-trien-1-yl]methylamino]octa-2,4,7-trien-4-ol
CID 143089979
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
CID 143090419
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
CID 143090666
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-2,4-dimethyl-1-[4-(methylamino)butylamino]nona-1,4,6-trien-5-ol
CID 143090799
N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine
CID 143440499
3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 143440819
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840
N'-[3-bromo-5-(2-chlorocyclohepta-1,3,5-trien-1-yl)-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]-N-methylethane-1,2-diamine
CID 143441990
3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 143442125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine?
The IUPAC name of 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine (CID 143440472) is 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine.
What is the SMILES notation for 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine?
The canonical SMILES for 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine is C=C/C=C(\C=C/C)C/C=C(/NCC(C)CC)n1ncc(Br)c1NC.
What is the InChIKey of 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine?
The InChIKey is QYWQCICJNUUMKD-IOYQSNJKSA-N. The full InChI is InChI=1S/C19H29BrN4/c1-6-9-16(10-7-2)11-12-18(22-13-15(4)8-3)24-19(21-5)17(20)14-23-24/h6-7,9-10,12,14-15,21-22H,1,8,11,13H2,2-5H3/b10-7-,16-9+,18-12-.
What are the key properties of 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine?
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine has a molecular weight of 393.37 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine is sourced from PubChem (CID 143440472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).