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

C20H27FN4O3S — CID 142417355

IUPAC(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27FN4O3S/c1-15-20(16(2)25(23-15)14-18(21)7-8-22)13-17-3-5-19(6-4-17)29(26,27)24-9-11-28-12-10-24/h3-7H,8-14,22H2,1-2H3/b18-7-
InChIKeySARVSEIBLKXUHB-WSVATBPTSA-N
MW422.53 g/mol
LogP1.92
Rot. Bonds7

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

(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 142417355) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID142417355
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27FN4O3S/c1-15-20(16(2)25(23-15)14-18(21)7-8-22)13-17-3-5-19(6-4-17)29(26,27)24-9-11-28-12-10-24/h3-7H,8-14,22H2,1-2H3/b18-7-
InChIKeySARVSEIBLKXUHB-WSVATBPTSA-N
XLogP1.92
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 142417355) is (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is SARVSEIBLKXUHB-WSVATBPTSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-15-20(16(2)25(23-15)14-18(21)7-8-22)13-17-3-5-19(6-4-17)29(26,27)24-9-11-28-12-10-24/h3-7H,8-14,22H2,1-2H3/b18-7-.
What are the key properties of (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 422.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,5-dimethyl-4-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 142417355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).