(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C21H23ClF3N3O3 — CID 154636098

IUPAC(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCOCCOCc1c(-c2ccccc2Cl)c[nH]c1-c1cnn(C[C@H](C)O)c1C(F)(F)F
InChIInChI=1S/C21H23ClF3N3O3/c1-13(29)11-28-20(21(23,24)25)16(10-27-28)19-17(12-31-8-7-30-2)15(9-26-19)14-5-3-4-6-18(14)22/h3-6,9-10,13,26,29H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPWWUVQOJIFYHPL-ZDUSSCGKSA-N
MW457.88 g/mol
LogP4.76
Rot. Bonds9

About (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154636098) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID154636098
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCOCCOCc1c(-c2ccccc2Cl)c[nH]c1-c1cnn(C[C@H](C)O)c1C(F)(F)F
InChIInChI=1S/C21H23ClF3N3O3/c1-13(29)11-28-20(21(23,24)25)16(10-27-28)19-17(12-31-8-7-30-2)15(9-26-19)14-5-3-4-6-18(14)22/h3-6,9-10,13,26,29H,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPWWUVQOJIFYHPL-ZDUSSCGKSA-N
XLogP4.76
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636060
4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636066
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol
CID 154636084
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636093
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636105
2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
CID 154636110
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 154636115
3-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636120
(2S)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636123

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154636098) is (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is COCCOCc1c(-c2ccccc2Cl)c[nH]c1-c1cnn(C[C@H](C)O)c1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is PWWUVQOJIFYHPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-13(29)11-28-20(21(23,24)25)16(10-27-28)19-17(12-31-8-7-30-2)15(9-26-19)14-5-3-4-6-18(14)22/h3-6,9-10,13,26,29H,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 457.88 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154636098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).