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

C28H18Cl2F3N5O2 — CID 142712062

IUPAC1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18Cl2F3N5O2/c29-23-7-4-19(14-22(23)28(31,32)33)36-27(40)35-18-2-5-20(6-3-18)38-15-21(16-9-11-34-12-10-16)26(37-38)17-1-8-25(39)24(30)13-17/h1-15,39H,(H2,35,36,40)
InChIKeyCBZIANYZQFTNHM-UHFFFAOYSA-N
MW584.39 g/mol
LogP8.28
Rot. Bonds5

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

1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 142712062) has the molecular formula C28H18Cl2F3N5O2 and a molecular weight of 584.39 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID142712062
Molecular FormulaC28H18Cl2F3N5O2
Molecular Weight584.39 g/mol
Exact Mass583.08
IUPAC Name1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18Cl2F3N5O2/c29-23-7-4-19(14-22(23)28(31,32)33)36-27(40)35-18-2-5-20(6-3-18)38-15-21(16-9-11-34-12-10-16)26(37-38)17-1-8-25(39)24(30)13-17/h1-15,39H,(H2,35,36,40)
InChIKeyCBZIANYZQFTNHM-UHFFFAOYSA-N
XLogP8.28
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.39
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
CID 155517821
N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935458
N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935210
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
CID 53492106
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
1,1,1-trifluoro-N-[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]methanesulfonamide
CID 51353260

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 142712062) is 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CBZIANYZQFTNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N5O2/c29-23-7-4-19(14-22(23)28(31,32)33)36-27(40)35-18-2-5-20(6-3-18)38-15-21(16-9-11-34-12-10-16)26(37-38)17-1-8-25(39)24(30)13-17/h1-15,39H,(H2,35,36,40).
What are the key properties of 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 584.39 g/mol, XLogP of 8.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142712062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).