1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea

C23H35ClN4O2 — CID 20719475

IUPAC1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NC1=NN(c2ccc(Cl)cc2)C(=O)C1C
InChIInChI=1S/C23H35ClN4O2/c1-3-4-5-6-7-8-9-10-11-12-17-25-23(30)26-21-18(2)22(29)28(27-21)20-15-13-19(24)14-16-20/h13-16,18H,3-12,17H2,1-2H3,(H2,25,26,27,30)
InChIKeyVMEURVXRKGKBPL-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.86
Rot. Bonds12

About 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea

1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea (PubChem CID 20719475) has the molecular formula C23H35ClN4O2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea
PubChem CID20719475
Molecular FormulaC23H35ClN4O2
Molecular Weight435.01 g/mol
Exact Mass434.24
IUPAC Name1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NC1=NN(c2ccc(Cl)cc2)C(=O)C1C
InChIInChI=1S/C23H35ClN4O2/c1-3-4-5-6-7-8-9-10-11-12-17-25-23(30)26-21-18(2)22(29)28(27-21)20-15-13-19(24)14-16-20/h13-16,18H,3-12,17H2,1-2H3,(H2,25,26,27,30)
InChIKeyVMEURVXRKGKBPL-UHFFFAOYSA-N
XLogP5.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
N'-(4-chlorophenyl)-N-nonyloxamide
CID 124542894
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-dodecyl-3-phenylurea
CID 3697946
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
1,5-bis(4-chlorophenyl)-N-hexadecyl-1,2,4-triazole-3-carboxamide
CID 71583524
1-hexyl-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 60545931
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207
1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
CID 46243210
1-hexyl-3-(5-methyl-2-pyridinyl)urea
CID 158285971

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea?
The IUPAC name of 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea (CID 20719475) is 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea is CCCCCCCCCCCCNC(=O)NC1=NN(c2ccc(Cl)cc2)C(=O)C1C.
What is the InChIKey of 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea?
The InChIKey is VMEURVXRKGKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN4O2/c1-3-4-5-6-7-8-9-10-11-12-17-25-23(30)26-21-18(2)22(29)28(27-21)20-15-13-19(24)14-16-20/h13-16,18H,3-12,17H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea?
1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea has a molecular weight of 435.01 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-4-methyl-5-oxo-4H-pyrazol-3-yl]-3-dodecylurea is sourced from PubChem (CID 20719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).