3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea

C21H27N5O2 — CID 119058607

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NCCCn2nc(C)cc2C)c2cccnc12
InChIInChI=1S/C21H27N5O2/c1-15-13-16(2)26(24-15)12-6-11-23-21(27)25(3)14-17-8-9-19(28-4)20-18(17)7-5-10-22-20/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,23,27)
InChIKeyPBOLOLQOGUMFPC-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.29
Rot. Bonds7

About 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea (PubChem CID 119058607) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
PubChem CID119058607
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NCCCn2nc(C)cc2C)c2cccnc12
InChIInChI=1S/C21H27N5O2/c1-15-13-16(2)26(24-15)12-6-11-23-21(27)25(3)14-17-8-9-19(28-4)20-18(17)7-5-10-22-20/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,23,27)
InChIKeyPBOLOLQOGUMFPC-UHFFFAOYSA-N
XLogP3.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(8-methoxyquinolin-5-yl)methyl]-1-methyl-3-[(2S)-2-methylbutyl]urea
CID 126435880
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86912648
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
CID 86999467
N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 74242827
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-2-carboxamide
CID 114536613
N-[(8-methoxyquinolin-5-yl)methyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 74242304
3-(1-cyclohexylcyclopropyl)-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea
CID 122568329
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 70730340
2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 77089417
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea (CID 119058607) is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NCCCn2nc(C)cc2C)c2cccnc12.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea?
The InChIKey is PBOLOLQOGUMFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-13-16(2)26(24-15)12-6-11-23-21(27)25(3)14-17-8-9-19(28-4)20-18(17)7-5-10-22-20/h5,7-10,13H,6,11-12,14H2,1-4H3,(H,23,27).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea?
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea has a molecular weight of 381.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(8-methoxyquinolin-5-yl)methyl]-1-methylurea is sourced from PubChem (CID 119058607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).