1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine

C13H23Cl2N3 — CID 106353832

IUPAC1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
SMILESCCn1nc(C)c(Cl)c1CNC(CCCl)C(C)C
InChIInChI=1S/C13H23Cl2N3/c1-5-18-12(13(15)10(4)17-18)8-16-11(6-7-14)9(2)3/h9,11,16H,5-8H2,1-4H3
InChIKeyFQJUOCMTGLTQTG-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.61
Rot. Bonds7

About 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine

1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine (PubChem CID 106353832) has the molecular formula C13H23Cl2N3 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
PubChem CID106353832
Molecular FormulaC13H23Cl2N3
Molecular Weight292.25 g/mol
Exact Mass291.13
IUPAC Name1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
SMILESCCn1nc(C)c(Cl)c1CNC(CCCl)C(C)C
InChIInChI=1S/C13H23Cl2N3/c1-5-18-12(13(15)10(4)17-18)8-16-11(6-7-14)9(2)3/h9,11,16H,5-8H2,1-4H3
InChIKeyFQJUOCMTGLTQTG-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859448
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242004
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
CID 107528314
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
CID 113491072
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
[3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-yl]hydrazine
CID 105264979
1-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317930

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine (CID 106353832) is 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine is CCn1nc(C)c(Cl)c1CNC(CCCl)C(C)C.
What is the InChIKey of 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine?
The InChIKey is FQJUOCMTGLTQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2N3/c1-5-18-12(13(15)10(4)17-18)8-16-11(6-7-14)9(2)3/h9,11,16H,5-8H2,1-4H3.
What are the key properties of 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine has a molecular weight of 292.25 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).