1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H32F3N5O2 — CID 145463393

IUPAC1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C(OC)=C(/C)CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNCC)c1
InChIInChI=1S/C25H32F3N5O2/c1-5-7-11-22(35-4)18(3)16-31-24(34)21-15-23(25(26,27)28)32-33(21)20-10-8-9-19(14-20)17-30-13-12-29-6-2/h5,7-11,14-15,29-30H,1,6,12-13,16-17H2,2-4H3,(H,31,34)/b11-7-,22-18-
InChIKeyQDBWSPKXBHWFHU-WMAUFAJMSA-N
MW491.56 g/mol
LogP3.98
Rot. Bonds13

About 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 145463393) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID145463393
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=C/C=C\C(OC)=C(/C)CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNCC)c1
InChIInChI=1S/C25H32F3N5O2/c1-5-7-11-22(35-4)18(3)16-31-24(34)21-15-23(25(26,27)28)32-33(21)20-10-8-9-19(14-20)17-30-13-12-29-6-2/h5,7-11,14-15,29-30H,1,6,12-13,16-17H2,2-4H3,(H,31,34)/b11-7-,22-18-
InChIKeyQDBWSPKXBHWFHU-WMAUFAJMSA-N
XLogP3.98
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46880042
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59843290
N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46879424
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832609
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832667

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 145463393) is 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C=C/C=C\C(OC)=C(/C)CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNCC)c1.
What is the InChIKey of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QDBWSPKXBHWFHU-WMAUFAJMSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-5-7-11-22(35-4)18(3)16-31-24(34)21-15-23(25(26,27)28)32-33(21)20-10-8-9-19(14-20)17-30-13-12-29-6-2/h5,7-11,14-15,29-30H,1,6,12-13,16-17H2,2-4H3,(H,31,34)/b11-7-,22-18-.
What are the key properties of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 145463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).