(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine

C17H20FN3O2S — CID 142417275

IUPAC(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1CC1=C=C=C(S(C)(=O)=O)C=C1
InChIInChI=1S/C17H20FN3O2S/c1-12-17(13(2)21(20-12)11-15(18)8-9-19)10-14-4-6-16(7-5-14)24(3,22)23/h4,6,8H,9-11,19H2,1-3H3/b15-8-
InChIKeyYGIHHXJPEFATEE-NVNXTCNLSA-N
MW349.43 g/mol
LogP2.03
Rot. Bonds6

About (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 142417275) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID142417275
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1CC1=C=C=C(S(C)(=O)=O)C=C1
InChIInChI=1S/C17H20FN3O2S/c1-12-17(13(2)21(20-12)11-15(18)8-9-19)10-14-4-6-16(7-5-14)24(3,22)23/h4,6,8H,9-11,19H2,1-3H3/b15-8-
InChIKeyYGIHHXJPEFATEE-NVNXTCNLSA-N
XLogP2.03
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 142417275) is (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1nn(C/C(F)=C/CN)c(C)c1CC1=C=C=C(S(C)(=O)=O)C=C1.
What is the InChIKey of (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is YGIHHXJPEFATEE-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-12-17(13(2)21(20-12)11-15(18)8-9-19)10-14-4-6-16(7-5-14)24(3,22)23/h4,6,8H,9-11,19H2,1-3H3/b15-8-.
What are the key properties of (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 349.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,5-dimethyl-4-[(4-methylsulfonylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 142417275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).