1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea

C13H14ClN5O3 — CID 19283635

IUPAC1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5O3/c1-9-7-12(19(21)22)17-18(9)6-5-15-13(20)16-11-4-2-3-10(14)8-11/h2-4,7-8H,5-6H2,1H3,(H2,15,16,20)
InChIKeyVGKMUOXOOHYEKO-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.57
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea

1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea (PubChem CID 19283635) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
PubChem CID19283635
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Name1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H14ClN5O3/c1-9-7-12(19(21)22)17-18(9)6-5-15-13(20)16-11-4-2-3-10(14)8-11/h2-4,7-8H,5-6H2,1H3,(H2,15,16,20)
InChIKeyVGKMUOXOOHYEKO-UHFFFAOYSA-N
XLogP2.57
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.57
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

3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
5-chloro-2-methoxy-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283230
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
CID 3884756
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
2-(4-chloro-3-methylpyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283125
1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 19590515
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 19283258
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 35525667

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea (CID 19283635) is 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea is Cc1cc([N+](=O)[O-])nn1CCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The InChIKey is VGKMUOXOOHYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-9-7-12(19(21)22)17-18(9)6-5-15-13(20)16-11-4-2-3-10(14)8-11/h2-4,7-8H,5-6H2,1H3,(H2,15,16,20).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea has a molecular weight of 323.74 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 19283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).