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

C21H23ClFN3O2 — CID 154636169

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C
InChIInChI=1S/C21H23ClFN3O2/c1-12-14(10-25-26(12)13-7-21(2,27)8-13)20-16(11-28-3)15(9-24-20)19-17(22)5-4-6-18(19)23/h4-6,9-10,13,24,27H,7-8,11H2,1-3H3
InChIKeyRYKSHUXUFQPYQG-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.88
Rot. Bonds5

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

3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636169) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636169
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C
InChIInChI=1S/C21H23ClFN3O2/c1-12-14(10-25-26(12)13-7-21(2,27)8-13)20-16(11-28-3)15(9-24-20)19-17(22)5-4-6-18(19)23/h4-6,9-10,13,24,27H,7-8,11H2,1-3H3
InChIKeyRYKSHUXUFQPYQG-UHFFFAOYSA-N
XLogP4.88
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.88
H-Bond Donors ≤ 52
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
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
3-[4-[3-(bromomethyl)-4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636067
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
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636099
3-[4-[4-(2-chloro-3-phenylmethoxyphenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636102
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636169) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is COCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is RYKSHUXUFQPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-12-14(10-25-26(12)13-7-21(2,27)8-13)20-16(11-28-3)15(9-24-20)19-17(22)5-4-6-18(19)23/h4-6,9-10,13,24,27H,7-8,11H2,1-3H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 403.89 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 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-(methoxymethyl)-1H-pyrrol-2-yl]-5-methylpyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).