3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine

C16H31ClN4 — CID 114666885

IUPAC3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C16H31ClN4/c1-12(2)9-18-10-13(3)14(4)16-15(17)11-19-21(16)8-7-20(5)6/h11-14,18H,7-10H2,1-6H3
InChIKeyIJCQMNGEFQECET-UHFFFAOYSA-N
MW314.91 g/mol
LogP3.08
Rot. Bonds9

About 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine

3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 114666885) has the molecular formula C16H31ClN4 and a molecular weight of 314.91 g/mol. Its IUPAC name is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID114666885
Molecular FormulaC16H31ClN4
Molecular Weight314.91 g/mol
Exact Mass314.22
IUPAC Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C16H31ClN4/c1-12(2)9-18-10-13(3)14(4)16-15(17)11-19-21(16)8-7-20(5)6/h11-14,18H,7-10H2,1-6H3
InChIKeyIJCQMNGEFQECET-UHFFFAOYSA-N
XLogP3.08
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-propylbutan-1-amine
CID 114666830
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,3-dimethylbutan-1-amine
CID 105039130
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethanamine
CID 103517108
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethylpropan-1-ol
CID 114635694
2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834273
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxypropan-1-ol
CID 114644699
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxyacetic acid
CID 114636529
2-[4-chloro-5-[methylamino-(2-methylcyclopropyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114655901
2-[4-chloro-5-[methylamino-(1-methylcyclopentyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039148
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylbutyl]cyclopropanamine
CID 114666856

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine (CID 114666885) is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCC(C)C(C)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is IJCQMNGEFQECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClN4/c1-12(2)9-18-10-13(3)14(4)16-15(17)11-19-21(16)8-7-20(5)6/h11-14,18H,7-10H2,1-6H3.
What are the key properties of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine?
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 314.91 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 114666885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).