1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea

C21H28N6O — CID 72933036

IUPAC1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCCCn3ccnc3C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)24-18-6-8-19(9-7-18)27-17(4)14-16(3)25-27/h6-9,11,13-15H,5,10,12H2,1-4H3,(H2,23,24,28)
InChIKeyJLTLNOBJOFJOFS-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.02
Rot. Bonds7

About 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea

1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea (PubChem CID 72933036) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea
PubChem CID72933036
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCCCn3ccnc3C(C)C)cc2)n1
InChIInChI=1S/C21H28N6O/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)24-18-6-8-19(9-7-18)27-17(4)14-16(3)25-27/h6-9,11,13-15H,5,10,12H2,1-4H3,(H2,23,24,28)
InChIKeyJLTLNOBJOFJOFS-UHFFFAOYSA-N
XLogP4.02
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-ethylimidazol-1-yl)propyl]-3-[4-(2-methylimidazol-1-yl)phenyl]urea
CID 118773217
1-[4-(difluoromethoxy)phenyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 51085276
1-(difluoromethyl)-5-methyl-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyrrole-2-carboxamide
CID 121494848
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(2-ethylimidazol-1-yl)ethyl]benzamide
CID 167947657
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
3-(4-methylpyrazol-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]propanamide
CID 91762642
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(1S)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]urea
CID 125160812
6-methyl-4-oxo-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-1H-pyridine-2-carboxamide
CID 118795334
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86987752
N-methyl-3-(2-propan-2-ylimidazol-1-yl)propan-1-amine
CID 61387413
6-(2,5-dimethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56754487
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 118780034

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea (CID 72933036) is 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea is Cc1cc(C)n(-c2ccc(NC(=O)NCCCn3ccnc3C(C)C)cc2)n1.
What is the InChIKey of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea?
The InChIKey is JLTLNOBJOFJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)24-18-6-8-19(9-7-18)27-17(4)14-16(3)25-27/h6-9,11,13-15H,5,10,12H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea?
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea has a molecular weight of 380.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[3-(2-propan-2-ylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 72933036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).