methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate

C21H23ClFN3O3 — CID 154636143

IUPACmethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C
InChIInChI=1S/C21H23ClFN3O3/c1-12-13(11-25-26(12)9-8-21(2,3)28)19-18(20(27)29-4)14(10-24-19)17-15(22)6-5-7-16(17)23/h5-7,10-11,24,28H,8-9H2,1-4H3
InChIKeyGGSFBARZJPXLFT-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.59
Rot. Bonds6

About methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate

methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636143) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636143
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C
InChIInChI=1S/C21H23ClFN3O3/c1-12-13(11-25-26(12)9-8-21(2,3)28)19-18(20(27)29-4)14(10-24-19)17-15(22)6-5-7-16(17)23/h5-7,10-11,24,28H,8-9H2,1-4H3
InChIKeyGGSFBARZJPXLFT-UHFFFAOYSA-N
XLogP4.59
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 89618600
ethyl 5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 89635745
5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-2-ethylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 117738519
5-[2-(2-Chloro-5-fluorophenyl)pyrrolidin-1-yl]-2-ethylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 117738523
6-[8-[[1-Tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridin-1-ium-3-carboxylic acid
CID 145836237
Methyl 3-(2-chloro-6-fluorophenyl)-2-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 153392894
4-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636052
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636060
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636069
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636079
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636099

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636143) is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CCC(C)(C)O)c1C.
What is the InChIKey of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is GGSFBARZJPXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-12-13(11-25-26(12)9-8-21(2,3)28)19-18(20(27)29-4)14(10-24-19)17-15(22)6-5-7-16(17)23/h5-7,10-11,24,28H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate?
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 419.88 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).