1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

C22H30ClN5O — CID 45244326

IUPAC1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESC=C(C)CCC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H30ClN5O/c1-16(2)8-9-17(3)27-14-11-18(12-15-27)28-21(10-13-24-28)26-22(29)25-20-7-5-4-6-19(20)23/h4-7,10,13,17-18H,1,8-9,11-12,14-15H2,2-3H3,(H2,25,26,29)
InChIKeyPUWKOELONDPDPK-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.56
Rot. Bonds7

About 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea

1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 45244326) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID45244326
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESC=C(C)CCC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H30ClN5O/c1-16(2)8-9-17(3)27-14-11-18(12-15-27)28-21(10-13-24-28)26-22(29)25-20-7-5-4-6-19(20)23/h4-7,10,13,17-18H,1,8-9,11-12,14-15H2,2-3H3,(H2,25,26,29)
InChIKeyPUWKOELONDPDPK-UHFFFAOYSA-N
XLogP5.56
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea (CID 45244326) is 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is C=C(C)CCC(C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is PUWKOELONDPDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-16(2)8-9-17(3)27-14-11-18(12-15-27)28-21(10-13-24-28)26-22(29)25-20-7-5-4-6-19(20)23/h4-7,10,13,17-18H,1,8-9,11-12,14-15H2,2-3H3,(H2,25,26,29).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-chlorophenyl)-3-[2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 415.97 g/mol, XLogP of 5.56, 7 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-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 45244326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).