3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

C20H21ClFN3O2 — CID 154636210

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)cnn1C1CC(C)(O)C1
InChIInChI=1S/C20H21ClFN3O2/c1-11-13(9-24-25(11)12-6-20(2,27)7-12)19-15(10-26)14(8-23-19)18-16(21)4-3-5-17(18)22/h3-5,8-9,12,23,26-27H,6-7,10H2,1-2H3
InChIKeyXDWRDFPDOHNLPO-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.22
Rot. Bonds4

About 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636210) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636210
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)cnn1C1CC(C)(O)C1
InChIInChI=1S/C20H21ClFN3O2/c1-11-13(9-24-25(11)12-6-20(2,27)7-12)19-15(10-26)14(8-23-19)18-16(21)4-3-5-17(18)22/h3-5,8-9,12,23,26-27H,6-7,10H2,1-2H3
InChIKeyXDWRDFPDOHNLPO-UHFFFAOYSA-N
XLogP4.22
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636067
3-[4-[3-(bromomethyl)-4-(2-chlorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636083
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
(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-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636105
4-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-2-methylbutan-2-ol
CID 154636109
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 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636210) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1c(-c2[nH]cc(-c3c(F)cccc3Cl)c2CO)cnn1C1CC(C)(O)C1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is XDWRDFPDOHNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-11-13(9-24-25(11)12-6-20(2,27)7-12)19-15(10-26)14(8-23-19)18-16(21)4-3-5-17(18)22/h3-5,8-9,12,23,26-27H,6-7,10H2,1-2H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 389.86 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).