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

C29H18ClF6N5O2 — CID 71739839

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H18ClF6N5O2/c30-24-5-4-17(10-25(24)42)26-23(16-6-8-37-9-7-16)15-41(40-26)22-3-1-2-20(14-22)38-27(43)39-21-12-18(28(31,32)33)11-19(13-21)29(34,35)36/h1-15,42H,(H2,38,39,43)
InChIKeyNCAOISCQJZUYIU-UHFFFAOYSA-N
MW617.94 g/mol
LogP8.64
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea (PubChem CID 71739839) has the molecular formula C29H18ClF6N5O2 and a molecular weight of 617.94 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
PubChem CID71739839
Molecular FormulaC29H18ClF6N5O2
Molecular Weight617.94 g/mol
Exact Mass617.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H18ClF6N5O2/c30-24-5-4-17(10-25(24)42)26-23(16-6-8-37-9-7-16)15-41(40-26)22-3-1-2-20(14-22)38-27(43)39-21-12-18(28(31,32)33)11-19(13-21)29(34,35)36/h1-15,42H,(H2,38,39,43)
InChIKeyNCAOISCQJZUYIU-UHFFFAOYSA-N
XLogP8.64
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.94
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea (CID 71739839) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The InChIKey is NCAOISCQJZUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF6N5O2/c30-24-5-4-17(10-25(24)42)26-23(16-6-8-37-9-7-16)15-41(40-26)22-3-1-2-20(14-22)38-27(43)39-21-12-18(28(31,32)33)11-19(13-21)29(34,35)36/h1-15,42H,(H2,38,39,43).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea has a molecular weight of 617.94 g/mol, XLogP of 8.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 71739839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).