1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea

C14H16ClN5O3 — CID 19283618

IUPAC1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
SMILESCc1nn(CCNC(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-7-16-14(21)17-12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H2,16,17,21)
InChIKeyGZRBBBVSWFXXAT-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.88
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea (PubChem CID 19283618) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
PubChem CID19283618
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Name1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
SMILESCc1nn(CCNC(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-7-16-14(21)17-12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H2,16,17,21)
InChIKeyGZRBBBVSWFXXAT-UHFFFAOYSA-N
XLogP2.88
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.88
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

4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfonyl]acetamide
CID 19590093
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea (CID 19283618) is 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea is Cc1nn(CCNC(=O)Nc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea?
The InChIKey is GZRBBBVSWFXXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-7-16-14(21)17-12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea has a molecular weight of 337.77 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 19283618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).