(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine

C17H21Cl2FN4S — CID 142417250

IUPAC(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(Cl)c1Cc1ccc(SN(C)C)c(Cl)c1
InChIInChI=1S/C17H21Cl2FN4S/c1-11-14(17(19)24(22-11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)25-23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-
InChIKeyBPAVSJIBARSDNO-MLPAPPSSSA-N
MW403.35 g/mol
LogP4.47
Rot. Bonds7

About (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 142417250) has the molecular formula C17H21Cl2FN4S and a molecular weight of 403.35 g/mol. Its IUPAC name is (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID142417250
Molecular FormulaC17H21Cl2FN4S
Molecular Weight403.35 g/mol
Exact Mass402.08
IUPAC Name(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(Cl)c1Cc1ccc(SN(C)C)c(Cl)c1
InChIInChI=1S/C17H21Cl2FN4S/c1-11-14(17(19)24(22-11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)25-23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-
InChIKeyBPAVSJIBARSDNO-MLPAPPSSSA-N
XLogP4.47
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylate
CID 142417326
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 135318457
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
CID 135318444
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319299
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-methyl-5-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 158658717
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417323
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 146422142

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 142417250) is (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1nn(C/C(F)=C/CN)c(Cl)c1Cc1ccc(SN(C)C)c(Cl)c1.
What is the InChIKey of (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is BPAVSJIBARSDNO-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H21Cl2FN4S/c1-11-14(17(19)24(22-11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)25-23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-.
What are the key properties of (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 403.35 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 142417250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).