N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C20H32F3N5 — CID 129210888

IUPACN,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESC=C/C(=C\C(=C(/C)NCC(C)C)C(F)(F)F)c1[nH]ncc1CN(C)CCNC
InChIInChI=1S/C20H32F3N5/c1-7-16(10-18(20(21,22)23)15(4)25-11-14(2)3)19-17(12-26-27-19)13-28(6)9-8-24-5/h7,10,12,14,24-25H,1,8-9,11,13H2,2-6H3,(H,26,27)/b16-10+,18-15-
InChIKeyYCCNAEROHWEXDE-KAUVPZPMSA-N
MW399.51 g/mol
LogP3.71
Rot. Bonds11

About N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 129210888) has the molecular formula C20H32F3N5 and a molecular weight of 399.51 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID129210888
Molecular FormulaC20H32F3N5
Molecular Weight399.51 g/mol
Exact Mass399.26
IUPAC NameN,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESC=C/C(=C\C(=C(/C)NCC(C)C)C(F)(F)F)c1[nH]ncc1CN(C)CCNC
InChIInChI=1S/C20H32F3N5/c1-7-16(10-18(20(21,22)23)15(4)25-11-14(2)3)19-17(12-26-27-19)13-28(6)9-8-24-5/h7,10,12,14,24-25H,1,8-9,11,13H2,2-6H3,(H,26,27)/b16-10+,18-15-
InChIKeyYCCNAEROHWEXDE-KAUVPZPMSA-N
XLogP3.71
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 129210888) is N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is C=C/C(=C\C(=C(/C)NCC(C)C)C(F)(F)F)c1[nH]ncc1CN(C)CCNC.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is YCCNAEROHWEXDE-KAUVPZPMSA-N. The full InChI is InChI=1S/C20H32F3N5/c1-7-16(10-18(20(21,22)23)15(4)25-11-14(2)3)19-17(12-26-27-19)13-28(6)9-8-24-5/h7,10,12,14,24-25H,1,8-9,11,13H2,2-6H3,(H,26,27)/b16-10+,18-15-.
What are the key properties of N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 399.51 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 129210888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).