1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea

C20H21N5O3 — CID 27870291

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3/c1-14-19(15(2)24(23-14)13-16-7-4-3-5-8-16)12-21-20(26)22-17-9-6-10-18(11-17)25(27)28/h3-11H,12-13H2,1-2H3,(H2,21,22,26)
InChIKeyADZZXWCQZCEJTE-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.78
Rot. Bonds6

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (PubChem CID 27870291) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
PubChem CID27870291
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3/c1-14-19(15(2)24(23-14)13-16-7-4-3-5-8-16)12-21-20(26)22-17-9-6-10-18(11-17)25(27)28/h3-11H,12-13H2,1-2H3,(H2,21,22,26)
InChIKeyADZZXWCQZCEJTE-UHFFFAOYSA-N
XLogP3.78
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112825576
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 29200340
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55463967
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467618
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
CID 2212241
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 41439102

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea (CID 27870291) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is ADZZXWCQZCEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-19(15(2)24(23-14)13-16-7-4-3-5-8-16)12-21-20(26)22-17-9-6-10-18(11-17)25(27)28/h3-11H,12-13H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 379.42 g/mol, XLogP of 3.78, 6 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-(3-nitrophenyl)urea is sourced from PubChem (CID 27870291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).