N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H25ClF3N3O3S — CID 130312448

IUPACN-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC/C=C(CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1)\C(Cl)=C/C
InChIInChI=1S/C19H25ClF3N3O3S/c1-3-14(15(20)4-2)12-26(8-5-13-6-9-30(28,29)10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h3-4,11,13H,5-10,12H2,1-2H3,(H,24,25)/b14-3-,15-4+
InChIKeyVKJZCLNXJIGYBX-KUEFGQICSA-N
MW467.94 g/mol
LogP4.17
Rot. Bonds7

About N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 130312448) has the molecular formula C19H25ClF3N3O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID130312448
Molecular FormulaC19H25ClF3N3O3S
Molecular Weight467.94 g/mol
Exact Mass467.13
IUPAC NameN-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC/C=C(CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1)\C(Cl)=C/C
InChIInChI=1S/C19H25ClF3N3O3S/c1-3-14(15(20)4-2)12-26(8-5-13-6-9-30(28,29)10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h3-4,11,13H,5-10,12H2,1-2H3,(H,24,25)/b14-3-,15-4+
InChIKeyVKJZCLNXJIGYBX-KUEFGQICSA-N
XLogP4.17
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 130312448) is N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is C/C=C(CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)[nH]n1)\C(Cl)=C/C.
What is the InChIKey of N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VKJZCLNXJIGYBX-KUEFGQICSA-N. The full InChI is InChI=1S/C19H25ClF3N3O3S/c1-3-14(15(20)4-2)12-26(8-5-13-6-9-30(28,29)10-7-13)18(27)16-11-17(25-24-16)19(21,22)23/h3-4,11,13H,5-10,12H2,1-2H3,(H,24,25)/b14-3-,15-4+.
What are the key properties of N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 467.94 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2Z)-3-chloro-2-ethylidenepent-3-enyl]-N-[2-(1,1-dioxothian-4-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130312448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).