methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate

C14H22ClN3O3 — CID 46420086

IUPACmethyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O3/c1-10-12(13(15)18(2)17-10)14(20)16-9-7-5-4-6-8-11(19)21-3/h4-9H2,1-3H3,(H,16,20)
InChIKeyVNZMJCMEXHOAGP-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.24
Rot. Bonds8

About methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate

methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate (PubChem CID 46420086) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate
PubChem CID46420086
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Namemethyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O3/c1-10-12(13(15)18(2)17-10)14(20)16-9-7-5-4-6-8-11(19)21-3/h4-9H2,1-3H3,(H,16,20)
InChIKeyVNZMJCMEXHOAGP-UHFFFAOYSA-N
XLogP2.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate?
The IUPAC name of methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate (CID 46420086) is methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate.
What is the SMILES notation for methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate?
The canonical SMILES for methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate is COC(=O)CCCCCCNC(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate?
The InChIKey is VNZMJCMEXHOAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-10-12(13(15)18(2)17-10)14(20)16-9-7-5-4-6-8-11(19)21-3/h4-9H2,1-3H3,(H,16,20).
What are the key properties of methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate?
methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate has a molecular weight of 315.80 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]heptanoate is sourced from PubChem (CID 46420086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).