1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea

C15H17N5O — CID 104620477

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C15H17N5O/c1-15(2,3)12-8-13(20-19-12)18-14(21)17-11-6-4-5-10(7-11)9-16/h4-8H,1-3H3,(H3,17,18,19,20,21)
InChIKeyKJQMMUSNCMUEOO-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.22
Rot. Bonds2

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea (PubChem CID 104620477) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea
PubChem CID104620477
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C15H17N5O/c1-15(2,3)12-8-13(20-19-12)18-14(21)17-11-6-4-5-10(7-11)9-16/h4-8H,1-3H3,(H3,17,18,19,20,21)
InChIKeyKJQMMUSNCMUEOO-UHFFFAOYSA-N
XLogP3.22
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
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CID 108970159
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
1-(3-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 55262140
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
CID 47075829
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea (CID 104620477) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(C#N)c2)n[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea?
The InChIKey is KJQMMUSNCMUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-15(2,3)12-8-13(20-19-12)18-14(21)17-11-6-4-5-10(7-11)9-16/h4-8H,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea has a molecular weight of 283.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(3-cyanophenyl)urea is sourced from PubChem (CID 104620477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).