1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H16F3N5O — CID 58302802

IUPAC1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-4-2-6-18(12-16)29-21(31)28-17-5-1-3-15(11-17)20-19(13-27-30-20)14-7-9-26-10-8-14/h1-13H,(H,27,30)(H2,28,29,31)
InChIKeyZRXUXYLJCCLPGQ-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.80
Rot. Bonds4

About 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58302802) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58302802
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-4-2-6-18(12-16)29-21(31)28-17-5-1-3-15(11-17)20-19(13-27-30-20)14-7-9-26-10-8-14/h1-13H,(H,27,30)(H2,28,29,31)
InChIKeyZRXUXYLJCCLPGQ-UHFFFAOYSA-N
XLogP5.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58302802) is 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZRXUXYLJCCLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-22(24,25)16-4-2-6-18(12-16)29-21(31)28-17-5-1-3-15(11-17)20-19(13-27-30-20)14-7-9-26-10-8-14/h1-13H,(H,27,30)(H2,28,29,31).
What are the key properties of 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 423.40 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58302802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).