1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

C21H30ClN5O — CID 45252754

IUPAC1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCC(C)CC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5O/c1-15(2)14-16(3)26-12-9-17(10-13-26)27-20(8-11-23-27)25-21(28)24-19-7-5-4-6-18(19)22/h4-8,11,15-17H,9-10,12-14H2,1-3H3,(H2,24,25,28)
InChIKeyWHYIJYZMPIUPPP-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.25
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 45252754) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID45252754
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCC(C)CC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5O/c1-15(2)14-16(3)26-12-9-17(10-13-26)27-20(8-11-23-27)25-21(28)24-19-7-5-4-6-18(19)22/h4-8,11,15-17H,9-10,12-14H2,1-3H3,(H2,24,25,28)
InChIKeyWHYIJYZMPIUPPP-UHFFFAOYSA-N
XLogP5.25
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (CID 45252754) is 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is CC(C)CC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is WHYIJYZMPIUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-15(2)14-16(3)26-12-9-17(10-13-26)27-20(8-11-23-27)25-21(28)24-19-7-5-4-6-18(19)22/h4-8,11,15-17H,9-10,12-14H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 403.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[1-(4-methylpentan-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 45252754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).