(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide

C15H13F6N5OS — CID 144973362

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
SMILESC/C(N)=C(/SN)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C15H13F6N5OS/c1-7(22)12(28-23)13(27)24-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(25-26)14(16,17)18/h2-6H,22-23H2,1H3,(H,24,27)/b12-7-
InChIKeyYMKHGSKPBMSFHD-GHXNOFRVSA-N
MW425.36 g/mol
LogP3.65
Rot. Bonds4

About (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide

(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide (PubChem CID 144973362) has the molecular formula C15H13F6N5OS and a molecular weight of 425.36 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
PubChem CID144973362
Molecular FormulaC15H13F6N5OS
Molecular Weight425.36 g/mol
Exact Mass425.07
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide
SMILESC/C(N)=C(/SN)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C15H13F6N5OS/c1-7(22)12(28-23)13(27)24-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(25-26)14(16,17)18/h2-6H,22-23H2,1H3,(H,24,27)/b12-7-
InChIKeyYMKHGSKPBMSFHD-GHXNOFRVSA-N
XLogP3.65
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4,5-trifluorobenzamide
CID 54472602
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4,5-trifluorobenzamide
CID 54061295
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-fluorobenzamide
CID 10202049
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-thiazole-5-carboxamide
CID 44588938
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylsulfonylbenzamide
CID 10184105
(Z)-1-(4-aminophenyl)-N'-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethene-1,2-diamine
CID 145414734
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 44589011
[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 87723682
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
[4-[5-naphthalen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 152770734
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide
CID 57436880

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide (CID 144973362) is (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide is C/C(N)=C(/SN)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
The InChIKey is YMKHGSKPBMSFHD-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H13F6N5OS/c1-7(22)12(28-23)13(27)24-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(25-26)14(16,17)18/h2-6H,22-23H2,1H3,(H,24,27)/b12-7-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide has a molecular weight of 425.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]but-2-enamide is sourced from PubChem (CID 144973362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).