(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine

C19H25BF2N4O2 — CID 166474655

IUPAC(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine
SMILESCc1nn(C/C(N)=C/N)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C19H25BF2N4O2/c1-11-14(10-26(25-11)9-12(24)8-23)13-6-7-15(17(22)16(13)21)20-27-18(2,3)19(4,5)28-20/h6-8,10H,9,23-24H2,1-5H3/b12-8-
InChIKeySZUYHAOYFHHRKX-WQLSENKSSA-N
MW390.24 g/mol
LogP2.19
Rot. Bonds4

About (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine

(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine (PubChem CID 166474655) has the molecular formula C19H25BF2N4O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine
PubChem CID166474655
Molecular FormulaC19H25BF2N4O2
Molecular Weight390.24 g/mol
Exact Mass390.20
IUPAC Name(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine
SMILESCc1nn(C/C(N)=C/N)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C19H25BF2N4O2/c1-11-14(10-26(25-11)9-12(24)8-23)13-6-7-15(17(22)16(13)21)20-27-18(2,3)19(4,5)28-20/h6-8,10H,9,23-24H2,1-5H3/b12-8-
InChIKeySZUYHAOYFHHRKX-WQLSENKSSA-N
XLogP2.19
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine?
The IUPAC name of (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine (CID 166474655) is (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine?
The canonical SMILES for (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine is Cc1nn(C/C(N)=C/N)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F.
What is the InChIKey of (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine?
The InChIKey is SZUYHAOYFHHRKX-WQLSENKSSA-N. The full InChI is InChI=1S/C19H25BF2N4O2/c1-11-14(10-26(25-11)9-12(24)8-23)13-6-7-15(17(22)16(13)21)20-27-18(2,3)19(4,5)28-20/h6-8,10H,9,23-24H2,1-5H3/b12-8-.
What are the key properties of (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine?
(Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine has a molecular weight of 390.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrazol-1-yl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 166474655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).