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

C23H21ClF3N3O3 — CID 154636099

IUPACcyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N3O3/c1-22(32)8-12(9-22)30-20(23(25,26)27)16(11-29-30)19-18(21(31)33-13-6-7-13)15(10-28-19)14-4-2-3-5-17(14)24/h2-5,10-13,28,32H,6-9H2,1H3
InChIKeyJUGMFIIWOGZAKD-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.62
Rot. Bonds5

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

cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636099) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namecyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636099
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Namecyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF3N3O3/c1-22(32)8-12(9-22)30-20(23(25,26)27)16(11-29-30)19-18(21(31)33-13-6-7-13)15(10-28-19)14-4-2-3-5-17(14)24/h2-5,10-13,28,32H,6-9H2,1H3
InChIKeyJUGMFIIWOGZAKD-UHFFFAOYSA-N
XLogP5.62
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636093
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636116
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636118
3-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636120
4-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636124
4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636126
oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636127

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636099) is cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is CC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC3CC3)c2C(F)(F)F)C1.
What is the InChIKey of cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is JUGMFIIWOGZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-22(32)8-12(9-22)30-20(23(25,26)27)16(11-29-30)19-18(21(31)33-13-6-7-13)15(10-28-19)14-4-2-3-5-17(14)24/h2-5,10-13,28,32H,6-9H2,1H3.
What are the key properties of cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 479.89 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).