2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol

C23H25ClF3N3O3 — CID 154636110

IUPAC2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(O)c3Cl)c2COC2CC2)c1C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,32)8-9-30-21(23(25,26)27)16(11-29-30)20-17(12-33-13-6-7-13)15(10-28-20)14-4-3-5-18(31)19(14)24/h3-5,10-11,13,28,31-32H,6-9,12H2,1-2H3
InChIKeyVVXRNEGYLAKYEL-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.76
Rot. Bonds8

About 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol

2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol (PubChem CID 154636110) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol.

Molecular Properties

Compound Name2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
PubChem CID154636110
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Name2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
SMILESCC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(O)c3Cl)c2COC2CC2)c1C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O3/c1-22(2,32)8-9-30-21(23(25,26)27)16(11-29-30)20-17(12-33-13-6-7-13)15(10-28-20)14-4-3-5-18(31)19(14)24/h3-5,10-11,13,28,31-32H,6-9,12H2,1-2H3
InChIKeyVVXRNEGYLAKYEL-UHFFFAOYSA-N
XLogP5.76
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.76
H-Bond Donors ≤ 53
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
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-3-methoxyphenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-tert-butyl-dimethylsilane
CID 154636068
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-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
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636118
[2-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-(2-chloro-3-methoxyphenyl)-1H-pyrrol-3-yl]methanol
CID 154636119
3-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol?
The IUPAC name of 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol (CID 154636110) is 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol.
What is the SMILES notation for 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol?
The canonical SMILES for 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(O)c3Cl)c2COC2CC2)c1C(F)(F)F.
What is the InChIKey of 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol?
The InChIKey is VVXRNEGYLAKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-22(2,32)8-9-30-21(23(25,26)27)16(11-29-30)20-17(12-33-13-6-7-13)15(10-28-20)14-4-3-5-18(31)19(14)24/h3-5,10-11,13,28,31-32H,6-9,12H2,1-2H3.
What are the key properties of 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol?
2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol has a molecular weight of 483.92 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol is sourced from PubChem (CID 154636110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).