(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine

C13H21BClN5O2 — CID 174368601

IUPAC(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine
SMILESCC1(C)OB(c2cnn(C(/C=C(\N)Cl)=C(N)N)c2)OC1(C)C
InChIInChI=1S/C13H21BClN5O2/c1-12(2)13(3,4)22-14(21-12)8-6-19-20(7-8)9(11(17)18)5-10(15)16/h5-7H,16-18H2,1-4H3/b10-5-
InChIKeyZMEOWLAZZSPQTK-YHYXMXQVSA-N
MW325.61 g/mol
LogP0.26
Rot. Bonds3

About (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine

(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine (PubChem CID 174368601) has the molecular formula C13H21BClN5O2 and a molecular weight of 325.61 g/mol. Its IUPAC name is (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine
PubChem CID174368601
Molecular FormulaC13H21BClN5O2
Molecular Weight325.61 g/mol
Exact Mass325.15
IUPAC Name(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine
SMILESCC1(C)OB(c2cnn(C(/C=C(\N)Cl)=C(N)N)c2)OC1(C)C
InChIInChI=1S/C13H21BClN5O2/c1-12(2)13(3,4)22-14(21-12)8-6-19-20(7-8)9(11(17)18)5-10(15)16/h5-7H,16-18H2,1-4H3/b10-5-
InChIKeyZMEOWLAZZSPQTK-YHYXMXQVSA-N
XLogP0.26
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.61
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine (CID 174368601) is (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine is CC1(C)OB(c2cnn(C(/C=C(\N)Cl)=C(N)N)c2)OC1(C)C.
What is the InChIKey of (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is ZMEOWLAZZSPQTK-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H21BClN5O2/c1-12(2)13(3,4)22-14(21-12)8-6-19-20(7-8)9(11(17)18)5-10(15)16/h5-7H,16-18H2,1-4H3/b10-5-.
What are the key properties of (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine?
(3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 325.61 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 174368601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).