methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate

C24H23N3O4 — CID 91634375

IUPACmethyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-c3n[nH]c4c3COc3ccccc3-4)cc2)CC1
InChIInChI=1S/C24H23N3O4/c1-30-24(29)17-10-12-27(13-11-17)23(28)16-8-6-15(7-9-16)21-19-14-31-20-5-3-2-4-18(20)22(19)26-25-21/h2-9,17H,10-14H2,1H3,(H,25,26)
InChIKeyUMHKGFYSMVZTGI-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.66
Rot. Bonds3

About methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate

methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate (PubChem CID 91634375) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate
PubChem CID91634375
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namemethyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(-c3n[nH]c4c3COc3ccccc3-4)cc2)CC1
InChIInChI=1S/C24H23N3O4/c1-30-24(29)17-10-12-27(13-11-17)23(28)16-8-6-15(7-9-16)21-19-14-31-20-5-3-2-4-18(20)22(19)26-25-21/h2-9,17H,10-14H2,1H3,(H,25,26)
InChIKeyUMHKGFYSMVZTGI-UHFFFAOYSA-N
XLogP3.66
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
2,4-dihydrochromeno[4,3-c]pyrazol-3-yl(piperidin-1-yl)methanone
CID 166302472
methyl 1-(1H-indazole-6-carbonyl)piperidine-4-carboxylate
CID 43410335
methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 42691526
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
1-[4-(2-methoxyphenyl)benzoyl]-N-methylpiperidine-4-carboxamide
CID 134802123
methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate
CID 47010037
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141
methyl 1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxylate
CID 7685654
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate (CID 91634375) is methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(-c3n[nH]c4c3COc3ccccc3-4)cc2)CC1.
What is the InChIKey of methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate?
The InChIKey is UMHKGFYSMVZTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-30-24(29)17-10-12-27(13-11-17)23(28)16-8-6-15(7-9-16)21-19-14-31-20-5-3-2-4-18(20)22(19)26-25-21/h2-9,17H,10-14H2,1H3,(H,25,26).
What are the key properties of methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate?
methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91634375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).