3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea

C12H22ClN5O — CID 83120996

IUPAC3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCCn1nc(C)c(Cl)c1CNCCNC(=O)N(C)C
InChIInChI=1S/C12H22ClN5O/c1-5-18-10(11(13)9(2)16-18)8-14-6-7-15-12(19)17(3)4/h14H,5-8H2,1-4H3,(H,15,19)
InChIKeyDSYZAXLKGHBGPR-UHFFFAOYSA-N
MW287.80 g/mol
LogP1.23
Rot. Bonds6

About 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83120996) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83120996
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCCn1nc(C)c(Cl)c1CNCCNC(=O)N(C)C
InChIInChI=1S/C12H22ClN5O/c1-5-18-10(11(13)9(2)16-18)8-14-6-7-15-12(19)17(3)4/h14H,5-8H2,1-4H3,(H,15,19)
InChIKeyDSYZAXLKGHBGPR-UHFFFAOYSA-N
XLogP1.23
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 51.23
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

3-[2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83120785
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518676
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186709
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(3-ethyl-2-pyridinyl)methanamine
CID 82738840
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(3-ethyl-1-methylpyrazol-4-yl)methanamine
CID 115989668
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247178
3-[2-(5-amino-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl)ethyl]-1,1-dimethylurea
CID 83114638
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
CID 83116947
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea (CID 83120996) is 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea is CCn1nc(C)c(Cl)c1CNCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is DSYZAXLKGHBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-5-18-10(11(13)9(2)16-18)8-14-6-7-15-12(19)17(3)4/h14H,5-8H2,1-4H3,(H,15,19).
What are the key properties of 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 287.80 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83120996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).