methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate

C17H25N3O3 — CID 91660767

IUPACmethyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)CC1
InChIInChI=1S/C17H25N3O3/c1-12-10-13(2)20(18-12)11-14-4-8-19(9-5-14)15(21)17(6-7-17)16(22)23-3/h10,14H,4-9,11H2,1-3H3
InChIKeyYNOUZNIOFQOCDL-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.69
Rot. Bonds4

About methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 91660767) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID91660767
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)CC1
InChIInChI=1S/C17H25N3O3/c1-12-10-13(2)20(18-12)11-14-4-8-19(9-5-14)15(21)17(6-7-17)16(22)23-3/h10,14H,4-9,11H2,1-3H3
InChIKeyYNOUZNIOFQOCDL-UHFFFAOYSA-N
XLogP1.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 90494955
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90494958
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-propan-2-ylpiperidine-1-carboxamide
CID 86792716
N-(2,4-dimethoxyphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carboxamide
CID 90495545
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90495552
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 71781227
N-cyclopropyl-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495505
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 91660767) is methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)CC1.
What is the InChIKey of methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is YNOUZNIOFQOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-10-13(2)20(18-12)11-14-4-8-19(9-5-14)15(21)17(6-7-17)16(22)23-3/h10,14H,4-9,11H2,1-3H3.
What are the key properties of methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 91660767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).