3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea

C15H19N5O4 — CID 47050574

IUPAC3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
SMILESCOCCn1cc(NC(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H19N5O4/c1-18(10-12-4-3-5-14(8-12)20(22)23)15(21)17-13-9-16-19(11-13)6-7-24-2/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,17,21)
InChIKeyOKCTVLNIYRUEHU-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.10
Rot. Bonds7

About 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea

3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea (PubChem CID 47050574) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
PubChem CID47050574
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
SMILESCOCCn1cc(NC(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H19N5O4/c1-18(10-12-4-3-5-14(8-12)20(22)23)15(21)17-13-9-16-19(11-13)6-7-24-2/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,17,21)
InChIKeyOKCTVLNIYRUEHU-UHFFFAOYSA-N
XLogP2.10
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 31682826
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044
1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
CID 55836626
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031894
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031893
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(1R)-1-(1-methylcyclopropyl)ethyl]urea
CID 95974976
2-amino-5-hydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 107074926
4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
CID 60955589
1-cycloheptyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
CID 51085685
N-[1-(methoxymethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 19411100

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea (CID 47050574) is 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea is COCCn1cc(NC(=O)N(C)Cc2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea?
The InChIKey is OKCTVLNIYRUEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-18(10-12-4-3-5-14(8-12)20(22)23)15(21)17-13-9-16-19(11-13)6-7-24-2/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,17,21).
What are the key properties of 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea?
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea has a molecular weight of 333.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 47050574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).