1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine

C11H20ClN3O — CID 82714391

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
SMILESCCc1nn(C)c(CNOCC(C)C)c1Cl
InChIInChI=1S/C11H20ClN3O/c1-5-9-11(12)10(15(4)14-9)6-13-16-7-8(2)3/h8,13H,5-7H2,1-4H3
InChIKeyJUQHGAAHMRIPNU-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.31
Rot. Bonds6

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine (PubChem CID 82714391) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
PubChem CID82714391
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
SMILESCCc1nn(C)c(CNOCC(C)C)c1Cl
InChIInChI=1S/C11H20ClN3O/c1-5-9-11(12)10(15(4)14-9)6-13-16-7-8(2)3/h8,13H,5-7H2,1-4H3
InChIKeyJUQHGAAHMRIPNU-UHFFFAOYSA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
CID 83188403
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212329
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 81012559
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941939
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159740
(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374430
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116587031
5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 66047663
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79242304
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-amine
CID 103062863
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-hydroxypropanamide
CID 106174614

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine (CID 82714391) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine is CCc1nn(C)c(CNOCC(C)C)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine?
The InChIKey is JUQHGAAHMRIPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-5-9-11(12)10(15(4)14-9)6-13-16-7-8(2)3/h8,13H,5-7H2,1-4H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine has a molecular weight of 245.75 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 82714391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).