N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C14H23FN4 — CID 129210460

IUPACN'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESC/C=C(F)\C=C(/CC)c1[nH]ncc1CN(C)CCN
InChIInChI=1S/C14H23FN4/c1-4-11(8-13(15)5-2)14-12(9-17-18-14)10-19(3)7-6-16/h5,8-9H,4,6-7,10,16H2,1-3H3,(H,17,18)/b11-8+,13-5+
InChIKeyHXUNVYFPIWLWIK-NUKHJWNISA-N
MW266.36 g/mol
LogP2.47
Rot. Bonds7

About N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 129210460) has the molecular formula C14H23FN4 and a molecular weight of 266.36 g/mol. Its IUPAC name is N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID129210460
Molecular FormulaC14H23FN4
Molecular Weight266.36 g/mol
Exact Mass266.19
IUPAC NameN'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESC/C=C(F)\C=C(/CC)c1[nH]ncc1CN(C)CCN
InChIInChI=1S/C14H23FN4/c1-4-11(8-13(15)5-2)14-12(9-17-18-14)10-19(3)7-6-16/h5,8-9H,4,6-7,10,16H2,1-3H3,(H,17,18)/b11-8+,13-5+
InChIKeyHXUNVYFPIWLWIK-NUKHJWNISA-N
XLogP2.47
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 129210460) is N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is C/C=C(F)\C=C(/CC)c1[nH]ncc1CN(C)CCN.
What is the InChIKey of N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is HXUNVYFPIWLWIK-NUKHJWNISA-N. The full InChI is InChI=1S/C14H23FN4/c1-4-11(8-13(15)5-2)14-12(9-17-18-14)10-19(3)7-6-16/h5,8-9H,4,6-7,10,16H2,1-3H3,(H,17,18)/b11-8+,13-5+.
What are the key properties of N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 266.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 129210460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).