N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

C29H17ClF6N4O2 — CID 155543795

IUPACN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H17ClF6N4O2/c30-24-12-17(4-5-25(24)41)26-23(16-6-8-37-9-7-16)15-40(39-26)22-3-1-2-21(14-22)38-27(42)18-10-19(28(31,32)33)13-20(11-18)29(34,35)36/h1-15,41H,(H,38,42)
InChIKeyRKAHEQMRSLRQMF-UHFFFAOYSA-N
MW602.92 g/mol
LogP8.25
Rot. Bonds5

About N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 155543795) has the molecular formula C29H17ClF6N4O2 and a molecular weight of 602.92 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID155543795
Molecular FormulaC29H17ClF6N4O2
Molecular Weight602.92 g/mol
Exact Mass602.09
IUPAC NameN-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H17ClF6N4O2/c30-24-12-17(4-5-25(24)41)26-23(16-6-8-37-9-7-16)15-40(39-26)22-3-1-2-21(14-22)38-27(42)18-10-19(28(31,32)33)13-20(11-18)29(34,35)36/h1-15,41H,(H,38,42)
InChIKeyRKAHEQMRSLRQMF-UHFFFAOYSA-N
XLogP8.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.92
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 155543795) is N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is RKAHEQMRSLRQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N4O2/c30-24-12-17(4-5-25(24)41)26-23(16-6-8-37-9-7-16)15-40(39-26)22-3-1-2-21(14-22)38-27(42)18-10-19(28(31,32)33)13-20(11-18)29(34,35)36/h1-15,41H,(H,38,42).
What are the key properties of N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 602.92 g/mol, XLogP of 8.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 155543795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).