1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea

C21H24ClN5O — CID 86969964

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc(CCNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H24ClN5O/c1-26(2)19-7-3-16(4-8-19)11-12-23-21(28)24-13-17-14-25-27(15-17)20-9-5-18(22)6-10-20/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,28)
InChIKeyMNLAMJOBVONSJN-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.63
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea (PubChem CID 86969964) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
PubChem CID86969964
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc(CCNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H24ClN5O/c1-26(2)19-7-3-16(4-8-19)11-12-23-21(28)24-13-17-14-25-27(15-17)20-9-5-18(22)6-10-20/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,28)
InChIKeyMNLAMJOBVONSJN-UHFFFAOYSA-N
XLogP3.63
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
CID 86970051
4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 86970424
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 46578034
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 86970075
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
N-[2-(4-chlorophenyl)ethyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585522

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea (CID 86969964) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea is CN(C)c1ccc(CCNC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
The InChIKey is MNLAMJOBVONSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-26(2)19-7-3-16(4-8-19)11-12-23-21(28)24-13-17-14-25-27(15-17)20-9-5-18(22)6-10-20/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea has a molecular weight of 397.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea is sourced from PubChem (CID 86969964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).