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

C29H21ClF3N5O2 — CID 71739570

IUPAC1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H21ClF3N5O2/c1-40-26-14-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-38(37-27)23-7-3-6-22(16-23)36-28(39)35-21-5-2-4-20(15-21)29(31,32)33/h2-17H,1H3,(H2,35,36,39)
InChIKeyYGSBVQPQFQEYSR-UHFFFAOYSA-N
MW563.97 g/mol
LogP7.93
Rot. Bonds6

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

1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71739570) has the molecular formula C29H21ClF3N5O2 and a molecular weight of 563.97 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71739570
Molecular FormulaC29H21ClF3N5O2
Molecular Weight563.97 g/mol
Exact Mass563.13
IUPAC Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H21ClF3N5O2/c1-40-26-14-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-38(37-27)23-7-3-6-22(16-23)36-28(39)35-21-5-2-4-20(15-21)29(31,32)33/h2-17H,1H3,(H2,35,36,39)
InChIKeyYGSBVQPQFQEYSR-UHFFFAOYSA-N
XLogP7.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71739570) is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(-c2nn(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YGSBVQPQFQEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O2/c1-40-26-14-19(8-9-25(26)30)27-24(18-10-12-34-13-11-18)17-38(37-27)23-7-3-6-22(16-23)36-28(39)35-21-5-2-4-20(15-21)29(31,32)33/h2-17H,1H3,(H2,35,36,39).
What are the key properties of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 563.97 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71739570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).