N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine

C12H20BrN5 — CID 143440499

IUPACN'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine
SMILESC=Nc1c(Br)cnn1/C(=C\C)NCCCCNC
InChIInChI=1S/C12H20BrN5/c1-4-11(16-8-6-5-7-14-2)18-12(15-3)10(13)9-17-18/h4,9,14,16H,3,5-8H2,1-2H3/b11-4-
InChIKeyMKRUWZINLNNXAP-WCIBSUBMSA-N
MW314.23 g/mol
LogP2.39
Rot. Bonds8

About N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine

N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine (PubChem CID 143440499) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine
PubChem CID143440499
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC NameN'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine
SMILESC=Nc1c(Br)cnn1/C(=C\C)NCCCCNC
InChIInChI=1S/C12H20BrN5/c1-4-11(16-8-6-5-7-14-2)18-12(15-3)10(13)9-17-18/h4,9,14,16H,3,5-8H2,1-2H3/b11-4-
InChIKeyMKRUWZINLNNXAP-WCIBSUBMSA-N
XLogP2.39
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1-methyl-1H-pyrazol-5-amine
CID 600351
4-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1-methylpyrazol-5-amine
CID 12763844
4-Bromo-N,1-dimethyl-1H-pyrazol-5-amine
CID 59594500
4-bromo-1-methyl-N-propylpyrazol-5-amine
CID 67304335
4-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1-methylpyrazol-5-amine;hydrochloride
CID 70593633
(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide
CID 89364567
1,2-Dimethyl-3-(2-methylpyrazol-3-yl)guanidine
CID 123211368
1-Ethylidene-2-methyl-3-(2-methylpyrazol-3-yl)guanidine
CID 123328463
2-Ethenyl-1-methylidene-3-(2-methylpyrazol-3-yl)guanidine
CID 123666321
4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
CID 134278428
4-bromo-1-methyl-N-propan-2-ylpyrazol-5-amine
CID 140919591
(2E)-N-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]but-1-enyl]-2-[(methylideneamino)methylidene]butan-1-amine;ethane
CID 143090665

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine (CID 143440499) is N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine is C=Nc1c(Br)cnn1/C(=C\C)NCCCCNC.
What is the InChIKey of N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine?
The InChIKey is MKRUWZINLNNXAP-WCIBSUBMSA-N. The full InChI is InChI=1S/C12H20BrN5/c1-4-11(16-8-6-5-7-14-2)18-12(15-3)10(13)9-17-18/h4,9,14,16H,3,5-8H2,1-2H3/b11-4-.
What are the key properties of N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine?
N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine has a molecular weight of 314.23 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]prop-1-enyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 143440499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).