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

C18H16F3N5O — CID 71797551

IUPAC1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccncc1
InChIInChI=1S/C18H16F3N5O/c1-26-16(12-5-7-22-8-6-12)10-15(25-26)11-23-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H2,23,24,27)
InChIKeyVPSADRZZNGDJMO-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.82
Rot. Bonds4

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

1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71797551) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71797551
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccncc1
InChIInChI=1S/C18H16F3N5O/c1-26-16(12-5-7-22-8-6-12)10-15(25-26)11-23-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H2,23,24,27)
InChIKeyVPSADRZZNGDJMO-UHFFFAOYSA-N
XLogP3.82
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71797551) is 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccncc1.
What is the InChIKey of 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VPSADRZZNGDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-26-16(12-5-7-22-8-6-12)10-15(25-26)11-23-17(27)24-14-4-2-3-13(9-14)18(19,20)21/h2-10H,11H2,1H3,(H2,23,24,27).
What are the key properties of 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 375.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).