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

C21H28ClN5O2 — CID 25298239

IUPAC1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCCC(CC)C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-3-15(4-2)20(28)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-8-6-5-7-17(18)22/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H2,24,25,29)
InChIKeyKZGPRUZXOLGZDZ-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.78
Rot. Bonds6

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

1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 25298239) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID25298239
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESCCC(CC)C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN5O2/c1-3-15(4-2)20(28)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-8-6-5-7-17(18)22/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H2,24,25,29)
InChIKeyKZGPRUZXOLGZDZ-UHFFFAOYSA-N
XLogP4.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.78
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-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 25298239) is 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea is CCC(CC)C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is KZGPRUZXOLGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-3-15(4-2)20(28)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-8-6-5-7-17(18)22/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-chlorophenyl)-3-[2-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 417.94 g/mol, XLogP of 4.78, 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-(2-ethylbutanoyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 25298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).