(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine

C17H21ClFN3O2S — CID 135318457

IUPAC(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C17H21ClFN3O2S/c1-11-15(12(2)22(21-11)10-14(19)6-7-20)8-13-4-5-17(16(18)9-13)25(3,23)24/h4-6,9H,7-8,10,20H2,1-3H3/b14-6-
InChIKeyGCXGZYDOHMQWIB-NSIKDUERSA-N
MW385.89 g/mol
LogP2.96
Rot. Bonds6

About (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 135318457) has the molecular formula C17H21ClFN3O2S and a molecular weight of 385.89 g/mol. Its IUPAC name is (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID135318457
Molecular FormulaC17H21ClFN3O2S
Molecular Weight385.89 g/mol
Exact Mass385.10
IUPAC Name(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C17H21ClFN3O2S/c1-11-15(12(2)22(21-11)10-14(19)6-7-20)8-13-4-5-17(16(18)9-13)25(3,23)24/h4-6,9H,7-8,10,20H2,1-3H3/b14-6-
InChIKeyGCXGZYDOHMQWIB-NSIKDUERSA-N
XLogP2.96
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 135318457) is (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is GCXGZYDOHMQWIB-NSIKDUERSA-N. The full InChI is InChI=1S/C17H21ClFN3O2S/c1-11-15(12(2)22(21-11)10-14(19)6-7-20)8-13-4-5-17(16(18)9-13)25(3,23)24/h4-6,9H,7-8,10,20H2,1-3H3/b14-6-.
What are the key properties of (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 385.89 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 135318457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).