ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate

C22H24N4O3 — CID 20914930

IUPACethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)17-9-8-14-25(16-17)21(27)19-15-23-26(18-10-4-3-5-11-18)20(19)24-12-6-7-13-24/h3-7,10-13,15,17H,2,8-9,14,16H2,1H3
InChIKeyKYRBNNOICRWFCD-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.08
Rot. Bonds5

About ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 20914930) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID20914930
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)17-9-8-14-25(16-17)21(27)19-15-23-26(18-10-4-3-5-11-18)20(19)24-12-6-7-13-24/h3-7,10-13,15,17H,2,8-9,14,16H2,1H3
InChIKeyKYRBNNOICRWFCD-UHFFFAOYSA-N
XLogP3.08
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 20892874
(3R)-N-(4-ethylphenyl)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 92668645
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 20892854
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92668617
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
(3S)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92668626
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate (CID 20914930) is ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1.
What is the InChIKey of ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is KYRBNNOICRWFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-29-22(28)17-9-8-14-25(16-17)21(27)19-15-23-26(18-10-4-3-5-11-18)20(19)24-12-6-7-13-24/h3-7,10-13,15,17H,2,8-9,14,16H2,1H3.
What are the key properties of ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 20914930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).