1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea

C12H23N5O3S — CID 86993163

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H23N5O3S/c1-10-9-11(2)17(16-10)8-4-5-13-12(18)14-6-7-15-21(3,19)20/h9,15H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyNIBXVMBWWPENFJ-UHFFFAOYSA-N
MW317.42 g/mol
LogP-0.26
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea (PubChem CID 86993163) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
PubChem CID86993163
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCCNS(C)(=O)=O)n1
InChIInChI=1S/C12H23N5O3S/c1-10-9-11(2)17(16-10)8-4-5-13-12(18)14-6-7-15-21(3,19)20/h9,15H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyNIBXVMBWWPENFJ-UHFFFAOYSA-N
XLogP-0.26
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
1-cyclohexyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19575124
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
1-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 114538459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea (CID 86993163) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea is Cc1cc(C)n(CCCNC(=O)NCCNS(C)(=O)=O)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea?
The InChIKey is NIBXVMBWWPENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-10-9-11(2)17(16-10)8-4-5-13-12(18)14-6-7-15-21(3,19)20/h9,15H,4-8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea has a molecular weight of 317.42 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 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-[2-(methanesulfonamido)ethyl]urea is sourced from PubChem (CID 86993163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).