1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea

C24H27Cl2N5O2 — CID 45486714

IUPAC1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)
InChIKeyHCFRDUQORZMNOS-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.90
Rot. Bonds7

About 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 45486714) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
PubChem CID45486714
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
InChIInChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)
InChIKeyHCFRDUQORZMNOS-UHFFFAOYSA-N
XLogP5.90
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea (CID 45486714) is 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is HCFRDUQORZMNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32).
What are the key properties of 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 488.42 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 45486714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).