1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C16H21ClN4O — CID 125130730

IUPAC1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCCc1ccc(Cl)cc1)c1cnn(C)c1
InChIInChI=1S/C16H21ClN4O/c1-12(14-10-19-21(2)11-14)20-16(22)18-9-3-4-13-5-7-15(17)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyAPPILZQQEYVYGQ-LBPRGKRZSA-N
MW320.82 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 125130730) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID125130730
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCCc1ccc(Cl)cc1)c1cnn(C)c1
InChIInChI=1S/C16H21ClN4O/c1-12(14-10-19-21(2)11-14)20-16(22)18-9-3-4-13-5-7-15(17)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1
InChIKeyAPPILZQQEYVYGQ-LBPRGKRZSA-N
XLogP3.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.07
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

2-(4-chlorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
CID 122131776
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(2-thiophen-3-ylethyl)urea
CID 122159814
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-(4-chloro-2-ethoxyphenyl)-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97101111
1-(2-hydroxy-2-propylpentyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507020
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110472970
N-(2-aminoethyl)-N'-[1-(1-methylpyrazol-4-yl)ethyl]oxamide
CID 114286312
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 125130730) is 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@H](NC(=O)NCCCc1ccc(Cl)cc1)c1cnn(C)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is APPILZQQEYVYGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-12(14-10-19-21(2)11-14)20-16(22)18-9-3-4-13-5-7-15(17)8-6-13/h5-8,10-12H,3-4,9H2,1-2H3,(H2,18,20,22)/t12-/m0/s1.
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 320.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 125130730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).