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

C16H20ClFN4S — CID 142417323

IUPAC(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1c(-c2cccc(SN(C)C)c2)c(Cl)nn1C/C(F)=C/CN
InChIInChI=1S/C16H20ClFN4S/c1-11-15(12-5-4-6-14(9-12)23-21(2)3)16(17)20-22(11)10-13(18)7-8-19/h4-7,9H,8,10,19H2,1-3H3/b13-7-
InChIKeyCCUMZYLYHUMFPQ-QPEQYQDCSA-N
MW354.88 g/mol
LogP3.89
Rot. Bonds6

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

(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 142417323) has the molecular formula C16H20ClFN4S and a molecular weight of 354.88 g/mol. Its IUPAC name is (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID142417323
Molecular FormulaC16H20ClFN4S
Molecular Weight354.88 g/mol
Exact Mass354.11
IUPAC Name(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1c(-c2cccc(SN(C)C)c2)c(Cl)nn1C/C(F)=C/CN
InChIInChI=1S/C16H20ClFN4S/c1-11-15(12-5-4-6-14(9-12)23-21(2)3)16(17)20-22(11)10-13(18)7-8-19/h4-7,9H,8,10,19H2,1-3H3/b13-7-
InChIKeyCCUMZYLYHUMFPQ-QPEQYQDCSA-N
XLogP3.89
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 142417323) is (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1c(-c2cccc(SN(C)C)c2)c(Cl)nn1C/C(F)=C/CN.
What is the InChIKey of (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is CCUMZYLYHUMFPQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H20ClFN4S/c1-11-15(12-5-4-6-14(9-12)23-21(2)3)16(17)20-22(11)10-13(18)7-8-19/h4-7,9H,8,10,19H2,1-3H3/b13-7-.
What are the key properties of (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 354.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-chloro-4-[3-(dimethylaminosulfanyl)phenyl]-5-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 142417323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).