4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid

C18H14ClF4N3O3 — CID 154636166

IUPAC4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESC[C@@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C18H14ClF4N3O3/c1-8(27)7-26-16(18(21,22)23)10(6-25-26)15-14(17(28)29)9(5-24-15)13-11(19)3-2-4-12(13)20/h2-6,8,24,27H,7H2,1H3,(H,28,29)/t8-/m1/s1
InChIKeyXPEVPVWDUMQOQD-MRVPVSSYSA-N
MW431.77 g/mol
LogP4.44
Rot. Bonds5

About 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid

4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 154636166) has the molecular formula C18H14ClF4N3O3 and a molecular weight of 431.77 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID154636166
Molecular FormulaC18H14ClF4N3O3
Molecular Weight431.77 g/mol
Exact Mass431.07
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESC[C@@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C18H14ClF4N3O3/c1-8(27)7-26-16(18(21,22)23)10(6-25-26)15-14(17(28)29)9(5-24-15)13-11(19)3-2-4-12(13)20/h2-6,8,24,27H,7H2,1H3,(H,28,29)/t8-/m1/s1
InChIKeyXPEVPVWDUMQOQD-MRVPVSSYSA-N
XLogP4.44
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.77
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (CID 154636166) is 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is C[C@@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XPEVPVWDUMQOQD-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O3/c1-8(27)7-26-16(18(21,22)23)10(6-25-26)15-14(17(28)29)9(5-24-15)13-11(19)3-2-4-12(13)20/h2-6,8,24,27H,7H2,1H3,(H,28,29)/t8-/m1/s1.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 431.77 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 154636166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).