1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol

C19H18ClF4N3O2 — CID 154636150

IUPAC1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)c1C(F)(F)F
InChIInChI=1S/C19H18ClF4N3O2/c1-18(2,29)9-27-17(19(22,23)24)11(7-26-27)16-12(8-28)10(6-25-16)15-13(20)4-3-5-14(15)21/h3-7,25,28-29H,8-9H2,1-2H3
InChIKeyCLDZQZJFYRHOHU-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.62
Rot. Bonds5

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

1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 154636150) has the molecular formula C19H18ClF4N3O2 and a molecular weight of 431.82 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID154636150
Molecular FormulaC19H18ClF4N3O2
Molecular Weight431.82 g/mol
Exact Mass431.10
IUPAC Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)c1C(F)(F)F
InChIInChI=1S/C19H18ClF4N3O2/c1-18(2,29)9-27-17(19(22,23)24)11(7-26-27)16-12(8-28)10(6-25-16)15-13(20)4-3-5-14(15)21/h3-7,25,28-29H,8-9H2,1-2H3
InChIKeyCLDZQZJFYRHOHU-UHFFFAOYSA-N
XLogP4.62
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 154636150) is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is CLDZQZJFYRHOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O2/c1-18(2,29)9-27-17(19(22,23)24)11(7-26-27)16-12(8-28)10(6-25-16)15-13(20)4-3-5-14(15)21/h3-7,25,28-29H,8-9H2,1-2H3.
What are the key properties of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 431.82 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 154636150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).