methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate

C18H21N3O3 — CID 47010037

IUPACmethyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-n3nccc3C)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-13-7-10-19-21(13)16-5-3-14(4-6-16)17(22)20-11-8-15(9-12-20)18(23)24-2/h3-7,10,15H,8-9,11-12H2,1-2H3
InChIKeyBUZIWQXWAVNZBT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds3

About methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate

methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate (PubChem CID 47010037) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate
PubChem CID47010037
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-n3nccc3C)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-13-7-10-19-21(13)16-5-3-14(4-6-16)17(22)20-11-8-15(9-12-20)18(23)24-2/h3-7,10,15H,8-9,11-12H2,1-2H3
InChIKeyBUZIWQXWAVNZBT-UHFFFAOYSA-N
XLogP2.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 9036784
azocan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17395851
(2-methylpiperidin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 46419890
2-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17401105
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040249

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate (CID 47010037) is methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(-n3nccc3C)cc2)CC1.
What is the InChIKey of methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate?
The InChIKey is BUZIWQXWAVNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-7-10-19-21(13)16-5-3-14(4-6-16)17(22)20-11-8-15(9-12-20)18(23)24-2/h3-7,10,15H,8-9,11-12H2,1-2H3.
What are the key properties of methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate?
methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 47010037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).