1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

C21H22N8O — CID 152630182

IUPAC1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2cccc(-c3cnn(C)c3)c2)n1
InChIInChI=1S/C21H22N8O/c1-14(2)29-13-22-27-20(29)18-8-5-9-19(25-18)26-21(30)24-17-7-4-6-15(10-17)16-11-23-28(3)12-16/h4-14H,1-3H3,(H2,24,25,26,30)
InChIKeyZDJBDFWZAXSEOM-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea

1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (PubChem CID 152630182) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
PubChem CID152630182
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2cccc(-c3cnn(C)c3)c2)n1
InChIInChI=1S/C21H22N8O/c1-14(2)29-13-22-27-20(29)18-8-5-9-19(25-18)26-21(30)24-17-7-4-6-15(10-17)16-11-23-28(3)12-16/h4-14H,1-3H3,(H2,24,25,26,30)
InChIKeyZDJBDFWZAXSEOM-UHFFFAOYSA-N
XLogP3.97
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea (CID 152630182) is 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cccc(-c3cnn(C)c3)c2)n1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The InChIKey is ZDJBDFWZAXSEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-14(2)29-13-22-27-20(29)18-8-5-9-19(25-18)26-21(30)24-17-7-4-6-15(10-17)16-11-23-28(3)12-16/h4-14H,1-3H3,(H2,24,25,26,30).
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea has a molecular weight of 402.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 152630182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).