1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

C22H27N5O2 — CID 86994365

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C22H27N5O2/c1-4-29-21-19(11-8-12-23-21)13-24-22(28)25-14-20-16(2)26-27(17(20)3)15-18-9-6-5-7-10-18/h5-12H,4,13-15H2,1-3H3,(H2,24,25,28)
InChIKeyXSIBJYMIZRSHAS-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.34
Rot. Bonds8

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (PubChem CID 86994365) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
PubChem CID86994365
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
SMILESCCOc1ncccc1CNC(=O)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C22H27N5O2/c1-4-29-21-19(11-8-12-23-21)13-24-22(28)25-14-20-16(2)26-27(17(20)3)15-18-9-6-5-7-10-18/h5-12H,4,13-15H2,1-3H3,(H2,24,25,28)
InChIKeyXSIBJYMIZRSHAS-UHFFFAOYSA-N
XLogP3.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-3-methoxybenzamide
CID 8944138
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 43019372
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea (CID 86994365) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is CCOc1ncccc1CNC(=O)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
The InChIKey is XSIBJYMIZRSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-29-21-19(11-8-12-23-21)13-24-22(28)25-14-20-16(2)26-27(17(20)3)15-18-9-6-5-7-10-18/h5-12H,4,13-15H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea has a molecular weight of 393.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 86994365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).