1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea

C21H21N5O — CID 10172387

IUPAC1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cccc(-c3c(C#N)cnn3C)c2)cc1
InChIInChI=1S/C21H21N5O/c1-14(2)15-7-9-18(10-8-15)24-21(27)25-19-6-4-5-16(11-19)20-17(12-22)13-23-26(20)3/h4-11,13-14H,1-3H3,(H2,24,25,27)
InChIKeyBGKUGSOPNVRXLF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.73
Rot. Bonds4

About 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea

1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 10172387) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID10172387
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cccc(-c3c(C#N)cnn3C)c2)cc1
InChIInChI=1S/C21H21N5O/c1-14(2)15-7-9-18(10-8-15)24-21(27)25-19-6-4-5-16(11-19)20-17(12-22)13-23-26(20)3/h4-11,13-14H,1-3H3,(H2,24,25,27)
InChIKeyBGKUGSOPNVRXLF-UHFFFAOYSA-N
XLogP4.73
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea (CID 10172387) is 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)Nc2cccc(-c3c(C#N)cnn3C)c2)cc1.
What is the InChIKey of 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is BGKUGSOPNVRXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14(2)15-7-9-18(10-8-15)24-21(27)25-19-6-4-5-16(11-19)20-17(12-22)13-23-26(20)3/h4-11,13-14H,1-3H3,(H2,24,25,27).
What are the key properties of 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 359.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyano-1-methylpyrazol-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 10172387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).