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

C19H19N5O4 — CID 135222670

IUPAC1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(Cn2cc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C19H19N5O4/c1-28-18-8-2-14(3-9-18)12-23-13-15(11-21-23)10-20-19(25)22-16-4-6-17(7-5-16)24(26)27/h2-9,11,13H,10,12H2,1H3,(H2,20,22,25)
InChIKeyMHHDEMFZLCRKCW-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.17
Rot. Bonds7

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

1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 135222670) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
PubChem CID135222670
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(Cn2cc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C19H19N5O4/c1-28-18-8-2-14(3-9-18)12-23-13-15(11-21-23)10-20-19(25)22-16-4-6-17(7-5-16)24(26)27/h2-9,11,13H,10,12H2,1H3,(H2,20,22,25)
InChIKeyMHHDEMFZLCRKCW-UHFFFAOYSA-N
XLogP3.17
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(4-aminophenyl)-3-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]urea
CID 135223350
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
CID 122022440
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
1-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]hydrazine;hydrochloride
CID 67917651
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340087

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea (CID 135222670) is 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea is COc1ccc(Cn2cc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)cn2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea?
The InChIKey is MHHDEMFZLCRKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-28-18-8-2-14(3-9-18)12-23-13-15(11-21-23)10-20-19(25)22-16-4-6-17(7-5-16)24(26)27/h2-9,11,13H,10,12H2,1H3,(H2,20,22,25).
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea?
1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 381.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 135222670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).