(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride

C26H28ClF4N5O5S — CID 164993826

IUPAC(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride
SMILESCCn1cc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.CS(=O)(=O)Cl
InChIInChI=1S/C25H25F4N5O3.CH3ClO2S/c1-4-33-13-20(30-32-33)24(35)22-12-23(25(27,28)29)31-34(22)21-10-7-17(26)11-19(21)15(2)37-14-16-5-8-18(36-3)9-6-16;1-5(2,3)4/h5-13,15,24,35H,4,14H2,1-3H3;1H3/t15-,24?;/m1./s1
InChIKeyHGKDSFYLVCQXQT-AKTMMUADSA-N
MW634.05 g/mol
LogP5.19
Rot. Bonds9

About (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride

(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride (PubChem CID 164993826) has the molecular formula C26H28ClF4N5O5S and a molecular weight of 634.05 g/mol. Its IUPAC name is (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride.

Molecular Properties

Compound Name(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride
PubChem CID164993826
Molecular FormulaC26H28ClF4N5O5S
Molecular Weight634.05 g/mol
Exact Mass633.14
IUPAC Name(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride
SMILESCCn1cc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.CS(=O)(=O)Cl
InChIInChI=1S/C25H25F4N5O3.CH3ClO2S/c1-4-33-13-20(30-32-33)24(35)22-12-23(25(27,28)29)31-34(22)21-10-7-17(26)11-19(21)15(2)37-14-16-5-8-18(36-3)9-6-16;1-5(2,3)4/h5-13,15,24,35H,4,14H2,1-3H3;1H3/t15-,24?;/m1./s1
InChIKeyHGKDSFYLVCQXQT-AKTMMUADSA-N
XLogP5.19
TPSA121.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.05
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-[[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]triazol-4-yl]methanol
CID 145966966
3,3-Difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol
CID 90461563
1,1-Difluoro-1-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol
CID 90461564
[6-Fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol
CID 122585980
[4-[4-[3-(1,1-Difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
CID 123892174
(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164718517
[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate
CID 164718750
(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
CID 164718798
4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
CID 164718871
[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate
CID 164718942
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164718973
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole
CID 164719038

Frequently Asked Questions

What is the IUPAC name of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride?
The IUPAC name of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride (CID 164993826) is (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride.
What is the SMILES notation for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride?
The canonical SMILES for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride is CCn1cc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.CS(=O)(=O)Cl.
What is the InChIKey of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride?
The InChIKey is HGKDSFYLVCQXQT-AKTMMUADSA-N. The full InChI is InChI=1S/C25H25F4N5O3.CH3ClO2S/c1-4-33-13-20(30-32-33)24(35)22-12-23(25(27,28)29)31-34(22)21-10-7-17(26)11-19(21)15(2)37-14-16-5-8-18(36-3)9-6-16;1-5(2,3)4/h5-13,15,24,35H,4,14H2,1-3H3;1H3/t15-,24?;/m1./s1.
What are the key properties of (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride?
(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride has a molecular weight of 634.05 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;methanesulfonyl chloride is sourced from PubChem (CID 164993826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).