cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C21H18ClF4N3O3 — CID 154636195

IUPACcyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2CC2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O3/c1-10(30)9-29-19(21(24,25)26)13(8-28-29)18-17(20(31)32-11-5-6-11)12(7-27-18)16-14(22)3-2-4-15(16)23/h2-4,7-8,10-11,27,30H,5-6,9H2,1H3/t10-/m0/s1
InChIKeyJTRODIMKWJCBSX-JTQLQIEISA-N
MW471.84 g/mol
LogP5.06
Rot. Bonds6

About cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636195) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namecyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636195
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Namecyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2CC2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O3/c1-10(30)9-29-19(21(24,25)26)13(8-28-29)18-17(20(31)32-11-5-6-11)12(7-27-18)16-14(22)3-2-4-15(16)23/h2-4,7-8,10-11,27,30H,5-6,9H2,1H3/t10-/m0/s1
InChIKeyJTRODIMKWJCBSX-JTQLQIEISA-N
XLogP5.06
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636195) is cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is C[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)OC2CC2)c1C(F)(F)F.
What is the InChIKey of cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is JTRODIMKWJCBSX-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c1-10(30)9-29-19(21(24,25)26)13(8-28-29)18-17(20(31)32-11-5-6-11)12(7-27-18)16-14(22)3-2-4-15(16)23/h2-4,7-8,10-11,27,30H,5-6,9H2,1H3/t10-/m0/s1.
What are the key properties of cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 471.84 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).