4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C24H27ClF3N3O3 — CID 154636066

IUPAC4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2COC2CC2)c1Cl
InChIInChI=1S/C24H27ClF3N3O3/c1-23(2,32)9-10-31-22(24(26,27)28)17(12-30-31)21-18(13-34-14-7-8-14)16(11-29-21)15-5-4-6-19(33-3)20(15)25/h4-6,11-12,14,29,32H,7-10,13H2,1-3H3
InChIKeyZFFMSAWUGJKIOU-UHFFFAOYSA-N
MW497.95 g/mol
LogP6.07
Rot. Bonds9

About 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636066) has the molecular formula C24H27ClF3N3O3 and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID154636066
Molecular FormulaC24H27ClF3N3O3
Molecular Weight497.95 g/mol
Exact Mass497.17
IUPAC Name4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2COC2CC2)c1Cl
InChIInChI=1S/C24H27ClF3N3O3/c1-23(2,32)9-10-31-22(24(26,27)28)17(12-30-31)21-18(13-34-14-7-8-14)16(11-29-21)15-5-4-6-19(33-3)20(15)25/h4-6,11-12,14,29,32H,7-10,13H2,1-3H3
InChIKeyZFFMSAWUGJKIOU-UHFFFAOYSA-N
XLogP6.07
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10155727, Example 1
CID 118864225
4-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636052
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636058
[3-[4-[3-(bromomethyl)-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane
CID 154636068
(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636074
1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 154636078
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636093
(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636098
3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636102
2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
CID 154636110
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636118
[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-3-yl]methanol
CID 154636119

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636066) is 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is COc1cccc(-c2c[nH]c(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2COC2CC2)c1Cl.
What is the InChIKey of 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is ZFFMSAWUGJKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O3/c1-23(2,32)9-10-31-22(24(26,27)28)17(12-30-31)21-18(13-34-14-7-8-14)16(11-29-21)15-5-4-6-19(33-3)20(15)25/h4-6,11-12,14,29,32H,7-10,13H2,1-3H3.
What are the key properties of 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?
4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 497.95 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).