4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid

C20H17ClF3N3O3 — CID 154636168

IUPAC4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C20H17ClF3N3O3/c1-19(30)6-10(7-19)27-17(20(22,23)24)13(9-26-27)16-15(18(28)29)12(8-25-16)11-4-2-3-5-14(11)21/h2-5,8-10,25,30H,6-7H2,1H3,(H,28,29)
InChIKeyDZLOIBQVPZVZQE-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.00
Rot. Bonds4

About 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid

4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 154636168) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID154636168
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C20H17ClF3N3O3/c1-19(30)6-10(7-19)27-17(20(22,23)24)13(9-26-27)16-15(18(28)29)12(8-25-16)11-4-2-3-5-14(11)21/h2-5,8-10,25,30H,6-7H2,1H3,(H,28,29)
InChIKeyDZLOIBQVPZVZQE-UHFFFAOYSA-N
XLogP5.00
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-[2-(2-Chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 117738617
3-(4-Chlorophenyl)-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 118167508
5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 141369880
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 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
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
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 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (CID 154636168) is 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)O)c2C(F)(F)F)C1.
What is the InChIKey of 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is DZLOIBQVPZVZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c1-19(30)6-10(7-19)27-17(20(22,23)24)13(9-26-27)16-15(18(28)29)12(8-25-16)11-4-2-3-5-14(11)21/h2-5,8-10,25,30H,6-7H2,1H3,(H,28,29).
What are the key properties of 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 439.82 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 154636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).