(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine

C21H20FN5 — CID 89331589

IUPAC(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine
SMILESC=C/C=C\C(=C/N)CNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H20FN5/c1-2-3-4-15(12-23)13-25-20-11-17(9-10-24-20)19-14-26-27-21(19)16-5-7-18(22)8-6-16/h2-12,14H,1,13,23H2,(H,24,25)(H,26,27)/b4-3-,15-12+
InChIKeyPAGWOEANIDDNEZ-OFXYCCPCSA-N
MW361.42 g/mol
LogP4.27
Rot. Bonds7

About (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine

(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine (PubChem CID 89331589) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine
PubChem CID89331589
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine
SMILESC=C/C=C\C(=C/N)CNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H20FN5/c1-2-3-4-15(12-23)13-25-20-11-17(9-10-24-20)19-14-26-27-21(19)16-5-7-18(22)8-6-16/h2-12,14H,1,13,23H2,(H,24,25)(H,26,27)/b4-3-,15-12+
InChIKeyPAGWOEANIDDNEZ-OFXYCCPCSA-N
XLogP4.27
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine?
The IUPAC name of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine (CID 89331589) is (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine is C=C/C=C\C(=C/N)CNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine?
The InChIKey is PAGWOEANIDDNEZ-OFXYCCPCSA-N. The full InChI is InChI=1S/C21H20FN5/c1-2-3-4-15(12-23)13-25-20-11-17(9-10-24-20)19-14-26-27-21(19)16-5-7-18(22)8-6-16/h2-12,14H,1,13,23H2,(H,24,25)(H,26,27)/b4-3-,15-12+.
What are the key properties of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine?
(E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine has a molecular weight of 361.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 89331589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).