1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea

C25H16ClF3N6O — CID 46883715

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H16ClF3N6O/c26-20-5-4-18(13-19(20)25(27,28)29)33-24(36)32-17-3-1-2-16(12-17)22-8-11-31-23-14-21(34-35(22)23)15-6-9-30-10-7-15/h1-14H,(H2,32,33,36)
InChIKeyKZNGWXWPVOLSQU-UHFFFAOYSA-N
MW508.89 g/mol
LogP6.77
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea (PubChem CID 46883715) has the molecular formula C25H16ClF3N6O and a molecular weight of 508.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea
PubChem CID46883715
Molecular FormulaC25H16ClF3N6O
Molecular Weight508.89 g/mol
Exact Mass508.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H16ClF3N6O/c26-20-5-4-18(13-19(20)25(27,28)29)33-24(36)32-17-3-1-2-16(12-17)22-8-11-31-23-14-21(34-35(22)23)15-6-9-30-10-7-15/h1-14H,(H2,32,33,36)
InChIKeyKZNGWXWPVOLSQU-UHFFFAOYSA-N
XLogP6.77
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea (CID 46883715) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea is O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea?
The InChIKey is KZNGWXWPVOLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N6O/c26-20-5-4-18(13-19(20)25(27,28)29)33-24(36)32-17-3-1-2-16(12-17)22-8-11-31-23-14-21(34-35(22)23)15-6-9-30-10-7-15/h1-14H,(H2,32,33,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea has a molecular weight of 508.89 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]urea is sourced from PubChem (CID 46883715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).