1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol

C21H17ClF4N4OS — CID 154636164

IUPAC1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4OS/c1-2-11(31)10-30-19(21(24,25)26)13(9-29-30)18-17(20-27-6-7-32-20)12(8-28-18)16-14(22)4-3-5-15(16)23/h3-9,11,28,31H,2,10H2,1H3
InChIKeyRXMQAMOWZYCOQE-UHFFFAOYSA-N
MW484.91 g/mol
LogP6.25
Rot. Bonds6

About 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol

1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol (PubChem CID 154636164) has the molecular formula C21H17ClF4N4OS and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol
PubChem CID154636164
Molecular FormulaC21H17ClF4N4OS
Molecular Weight484.91 g/mol
Exact Mass484.07
IUPAC Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4OS/c1-2-11(31)10-30-19(21(24,25)26)13(9-29-30)18-17(20-27-6-7-32-20)12(8-28-18)16-14(22)4-3-5-15(16)23/h3-9,11,28,31H,2,10H2,1H3
InChIKeyRXMQAMOWZYCOQE-UHFFFAOYSA-N
XLogP6.25
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol?
The IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol (CID 154636164) is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol is CCC(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol?
The InChIKey is RXMQAMOWZYCOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4OS/c1-2-11(31)10-30-19(21(24,25)26)13(9-29-30)18-17(20-27-6-7-32-20)12(8-28-18)16-14(22)4-3-5-15(16)23/h3-9,11,28,31H,2,10H2,1H3.
What are the key properties of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol?
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol has a molecular weight of 484.91 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 154636164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).