N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol

C33H40Cl2F6N8O2S2 — CID 158254179

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol
SMILESC.C=CC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCS
InChIInChI=1S/C16H18ClF3N4OS.C13H13ClN4O.C3H5F3S.CH4/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12;1-3-12(19)17(4-2)11-9-18(16-13(11)14)10-6-5-7-15-8-10;4-3(5,6)1-2-7;/h3-4,7,10-11H,2,5-6,8-9H2,1H3;3,5-9H,1,4H2,2H3;7H,1-2H2;1H4
InChIKeyGHBPDXLEFKXOMN-UHFFFAOYSA-N
MW829.76 g/mol
LogP9.31
Rot. Bonds13

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol (PubChem CID 158254179) has the molecular formula C33H40Cl2F6N8O2S2 and a molecular weight of 829.76 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol
PubChem CID158254179
Molecular FormulaC33H40Cl2F6N8O2S2
Molecular Weight829.76 g/mol
Exact Mass828.20
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol
SMILESC.C=CC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCS
InChIInChI=1S/C16H18ClF3N4OS.C13H13ClN4O.C3H5F3S.CH4/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12;1-3-12(19)17(4-2)11-9-18(16-13(11)14)10-6-5-7-15-8-10;4-3(5,6)1-2-7;/h3-4,7,10-11H,2,5-6,8-9H2,1H3;3,5-9H,1,4H2,2H3;7H,1-2H2;1H4
InChIKeyGHBPDXLEFKXOMN-UHFFFAOYSA-N
XLogP9.31
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.76
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol (CID 158254179) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol is C.C=CC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCS.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol?
The InChIKey is GHBPDXLEFKXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS.C13H13ClN4O.C3H5F3S.CH4/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12;1-3-12(19)17(4-2)11-9-18(16-13(11)14)10-6-5-7-15-8-10;4-3(5,6)1-2-7;/h3-4,7,10-11H,2,5-6,8-9H2,1H3;3,5-9H,1,4H2,2H3;7H,1-2H2;1H4.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol has a molecular weight of 829.76 g/mol, XLogP of 9.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;methane;3,3,3-trifluoropropane-1-thiol is sourced from PubChem (CID 158254179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).