(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine

C14H20BrN5 — CID 143090666

IUPAC(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
SMILESC=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C
InChIInChI=1S/C14H20BrN5/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20/h7-8,10,18H,3-6,9H2,1-2H3/b11-8+,13-7-
InChIKeyJOAVBKIYGMJOCN-JWCOLNTHSA-N
MW338.25 g/mol
LogP3.77
Rot. Bonds8

About (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine

(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine (PubChem CID 143090666) has the molecular formula C14H20BrN5 and a molecular weight of 338.25 g/mol. Its IUPAC name is (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine.

Molecular Properties

Compound Name(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
PubChem CID143090666
Molecular FormulaC14H20BrN5
Molecular Weight338.25 g/mol
Exact Mass337.09
IUPAC Name(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine
SMILESC=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C
InChIInChI=1S/C14H20BrN5/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20/h7-8,10,18H,3-6,9H2,1-2H3/b11-8+,13-7-
InChIKeyJOAVBKIYGMJOCN-JWCOLNTHSA-N
XLogP3.77
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-N,1-dimethyl-1H-pyrazol-5-amine
CID 59594500
4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
CID 134278428
4-methyl-1-[(Z)-prop-1-enyl]-N-(pyrrolidin-1-ylmethyl)pyrazol-5-amine
CID 138725088
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665
5-amino-4-bromo-N,N'-diethylpyrazole-1-carboximidamide
CID 156481999
1-[(Ethenylamino)methyl]-4-methylpyrazol-5-amine
CID 163791989
1-N-methyl-1-N'-(4-methyl-1-propan-2-ylpyrazol-5-yl)ethene-1,1-diamine
CID 166869820
N'-[(4-bromopyrazol-1-yl)methyl]-N-methylbutane-1,4-diamine
CID 143090207
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
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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine?
The IUPAC name of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine (CID 143090666) is (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine.
What is the SMILES notation for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine?
The canonical SMILES for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine is C=N/C=C(\CC)CN/C(=C/CC)n1ncc(Br)c1N=C.
What is the InChIKey of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine?
The InChIKey is JOAVBKIYGMJOCN-JWCOLNTHSA-N. The full InChI is InChI=1S/C14H20BrN5/c1-5-7-13(18-9-11(6-2)8-16-3)20-14(17-4)12(15)10-19-20/h7-8,10,18H,3-6,9H2,1-2H3/b11-8+,13-7-.
What are the key properties of (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine?
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine is sourced from PubChem (CID 143090666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).