1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C24H30ClN5O2 — CID 45486708

IUPAC1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIInChI=1S/C24H30ClN5O2/c1-4-30(5-2)15-6-16-32-23-12-11-20(17-21(23)22-13-14-26-29(22)3)28-24(31)27-19-9-7-18(25)8-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,27,28,31)
InChIKeyJFZAEBICGWMIMH-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.50
Rot. Bonds10

About 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486708) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID45486708
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIInChI=1S/C24H30ClN5O2/c1-4-30(5-2)15-6-16-32-23-12-11-20(17-21(23)22-13-14-26-29(22)3)28-24(31)27-19-9-7-18(25)8-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,27,28,31)
InChIKeyJFZAEBICGWMIMH-UHFFFAOYSA-N
XLogP5.50
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486708) is 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is JFZAEBICGWMIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-4-30(5-2)15-6-16-32-23-12-11-20(17-21(23)22-13-14-26-29(22)3)28-24(31)27-19-9-7-18(25)8-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 455.99 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[3-(diethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).