1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C20H28ClN5O — CID 112824886

IUPAC1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)Nc2cc(Cl)ccc2N2CCCCC2)n1
InChIInChI=1S/C20H28ClN5O/c1-15-13-16(2)26(24-15)12-6-9-22-20(27)23-18-14-17(21)7-8-19(18)25-10-4-3-5-11-25/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,22,23,27)
InChIKeyPYHFXOMZFVIBFD-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.36
Rot. Bonds6

About 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 112824886) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID112824886
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCc1cc(C)n(CCCNC(=O)Nc2cc(Cl)ccc2N2CCCCC2)n1
InChIInChI=1S/C20H28ClN5O/c1-15-13-16(2)26(24-15)12-6-9-22-20(27)23-18-14-17(21)7-8-19(18)25-10-4-3-5-11-25/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,22,23,27)
InChIKeyPYHFXOMZFVIBFD-UHFFFAOYSA-N
XLogP4.36
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
1-[2-(3-chlorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 86914201
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-cyclohexyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19575124
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-(5-chloro-2-piperidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925885
4-(2,4-dichlorobenzoyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888150
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86987752
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 112824886) is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is Cc1cc(C)n(CCCNC(=O)Nc2cc(Cl)ccc2N2CCCCC2)n1.
What is the InChIKey of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is PYHFXOMZFVIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O/c1-15-13-16(2)26(24-15)12-6-9-22-20(27)23-18-14-17(21)7-8-19(18)25-10-4-3-5-11-25/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 389.93 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 112824886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).