6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid

C14H24ClN3O2 — CID 65289338

IUPAC6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid
SMILESCc1nn(C)c(Cl)c1CNC(C)CCCC(C)C(=O)O
InChIInChI=1S/C14H24ClN3O2/c1-9(14(19)20)6-5-7-10(2)16-8-12-11(3)17-18(4)13(12)15/h9-10,16H,5-8H2,1-4H3,(H,19,20)
InChIKeyDQFMBTUXUQUSGX-UHFFFAOYSA-N
MW301.82 g/mol
LogP2.75
Rot. Bonds8

About 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid

6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid (PubChem CID 65289338) has the molecular formula C14H24ClN3O2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid
PubChem CID65289338
Molecular FormulaC14H24ClN3O2
Molecular Weight301.82 g/mol
Exact Mass301.16
IUPAC Name6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid
SMILESCc1nn(C)c(Cl)c1CNC(C)CCCC(C)C(=O)O
InChIInChI=1S/C14H24ClN3O2/c1-9(14(19)20)6-5-7-10(2)16-8-12-11(3)17-18(4)13(12)15/h9-10,16H,5-8H2,1-4H3,(H,19,20)
InChIKeyDQFMBTUXUQUSGX-UHFFFAOYSA-N
XLogP2.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631474
6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
CID 65288998
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 115590392
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 115907864
2-methyl-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]heptanoic acid
CID 65285303
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 79236312
tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 75447083
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-6-methylheptan-2-amine
CID 115608261
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62109634
(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
CID 162690079
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-cyclobutylethanamine
CID 115908707

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid (CID 65289338) is 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid is Cc1nn(C)c(Cl)c1CNC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid?
The InChIKey is DQFMBTUXUQUSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O2/c1-9(14(19)20)6-5-7-10(2)16-8-12-11(3)17-18(4)13(12)15/h9-10,16H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid?
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid has a molecular weight of 301.82 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65289338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).