(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine

C21H24Cl2FN5O — CID 88999357

IUPAC(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C(OC(C)c1c(Cl)ccc(F)c1Cl)=C(N)N)c1cnn(CC2CNC2)c1
InChIInChI=1S/C21H24Cl2FN5O/c1-3-14(15-9-28-29(11-15)10-13-7-27-8-13)6-18(21(25)26)30-12(2)19-16(22)4-5-17(24)20(19)23/h3-6,9,11-13,27H,1,7-8,10,25-26H2,2H3/b14-6+
InChIKeyVTNRFXSVTLNFKO-MKMNVTDBSA-N
MW452.36 g/mol
LogP3.98
Rot. Bonds8

About (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine

(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine (PubChem CID 88999357) has the molecular formula C21H24Cl2FN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine.

Molecular Properties

Compound Name(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine
PubChem CID88999357
Molecular FormulaC21H24Cl2FN5O
Molecular Weight452.36 g/mol
Exact Mass451.13
IUPAC Name(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C(OC(C)c1c(Cl)ccc(F)c1Cl)=C(N)N)c1cnn(CC2CNC2)c1
InChIInChI=1S/C21H24Cl2FN5O/c1-3-14(15-9-28-29(11-15)10-13-7-27-8-13)6-18(21(25)26)30-12(2)19-16(22)4-5-17(24)20(19)23/h3-6,9,11-13,27H,1,7-8,10,25-26H2,2H3/b14-6+
InChIKeyVTNRFXSVTLNFKO-MKMNVTDBSA-N
XLogP3.98
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine?
The IUPAC name of (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine (CID 88999357) is (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine.
What is the SMILES notation for (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine?
The canonical SMILES for (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine is C=C/C(=C\C(OC(C)c1c(Cl)ccc(F)c1Cl)=C(N)N)c1cnn(CC2CNC2)c1.
What is the InChIKey of (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine?
The InChIKey is VTNRFXSVTLNFKO-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H24Cl2FN5O/c1-3-14(15-9-28-29(11-15)10-13-7-27-8-13)6-18(21(25)26)30-12(2)19-16(22)4-5-17(24)20(19)23/h3-6,9,11-13,27H,1,7-8,10,25-26H2,2H3/b14-6+.
What are the key properties of (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine?
(3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine has a molecular weight of 452.36 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[1-(azetidin-3-ylmethyl)pyrazol-4-yl]-2-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]hexa-1,3,5-triene-1,1-diamine is sourced from PubChem (CID 88999357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).