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

C28H19ClF3N5O2 — CID 155531884

IUPAC1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF3N5O2/c29-20-11-18(12-24(38)14-20)26-25(17-7-9-33-10-8-17)16-37(36-26)23-6-2-5-22(15-23)35-27(39)34-21-4-1-3-19(13-21)28(30,31)32/h1-16,38H,(H2,34,35,39)
InChIKeyPWHPXCVMNJBLEI-UHFFFAOYSA-N
MW549.94 g/mol
LogP7.62
Rot. Bonds5

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

1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 155531884) has the molecular formula C28H19ClF3N5O2 and a molecular weight of 549.94 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID155531884
Molecular FormulaC28H19ClF3N5O2
Molecular Weight549.94 g/mol
Exact Mass549.12
IUPAC Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF3N5O2/c29-20-11-18(12-24(38)14-20)26-25(17-7-9-33-10-8-17)16-37(36-26)23-6-2-5-22(15-23)35-27(39)34-21-4-1-3-19(13-21)28(30,31)32/h1-16,38H,(H2,34,35,39)
InChIKeyPWHPXCVMNJBLEI-UHFFFAOYSA-N
XLogP7.62
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 155531884) is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PWHPXCVMNJBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N5O2/c29-20-11-18(12-24(38)14-20)26-25(17-7-9-33-10-8-17)16-37(36-26)23-6-2-5-22(15-23)35-27(39)34-21-4-1-3-19(13-21)28(30,31)32/h1-16,38H,(H2,34,35,39).
What are the key properties of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 549.94 g/mol, XLogP of 7.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155531884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).