1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea

C21H31N5O3S — CID 78880674

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCCn3nc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H31N5O3S/c1-16-5-7-20(8-6-16)30(28,29)25-13-9-19(10-14-25)23-21(27)22-11-4-12-26-18(3)15-17(2)24-26/h5-8,15,19H,4,9-14H2,1-3H3,(H2,22,23,27)
InChIKeyMLKRMJGHLKVYAV-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.35
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea (PubChem CID 78880674) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
PubChem CID78880674
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCCn3nc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H31N5O3S/c1-16-5-7-20(8-6-16)30(28,29)25-13-9-19(10-14-25)23-21(27)22-11-4-12-26-18(3)15-17(2)24-26/h5-8,15,19H,4,9-14H2,1-3H3,(H2,22,23,27)
InChIKeyMLKRMJGHLKVYAV-UHFFFAOYSA-N
XLogP2.35
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614916
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(8-tricyclo[5.2.1.02,6]decanyl)urea
CID 78880682
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 78871900
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea (CID 78880674) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCCn3nc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
The InChIKey is MLKRMJGHLKVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-16-5-7-20(8-6-16)30(28,29)25-13-9-19(10-14-25)23-21(27)22-11-4-12-26-18(3)15-17(2)24-26/h5-8,15,19H,4,9-14H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea has a molecular weight of 433.58 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 78880674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).