ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate

C17H21N3O3S — CID 97150054

IUPACethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cscc3C)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)13-7-18-20(8-13)14-5-4-6-19(9-14)16(21)15-11-24-10-12(15)2/h7-8,10-11,14H,3-6,9H2,1-2H3/t14-/m0/s1
InChIKeyVJYHCFNNLWZXNM-AWEZNQCLSA-N
MW347.44 g/mol
LogP2.91
Rot. Bonds4

About ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate

ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate (PubChem CID 97150054) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
PubChem CID97150054
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cscc3C)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-3-23-17(22)13-7-18-20(8-13)14-5-4-6-19(9-14)16(21)15-11-24-10-12(15)2/h7-8,10-11,14H,3-6,9H2,1-2H3/t14-/m0/s1
InChIKeyVJYHCFNNLWZXNM-AWEZNQCLSA-N
XLogP2.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(3R)-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97157631
ethyl 1-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate
CID 97150039
1-[(3R)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488651
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
CID 146344402
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 95297967
ethyl 1-[1-(3-oxocyclobutanecarbonyl)piperidin-4-yl]pyrazole-4-carboxylate
CID 122151817
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97332238
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 97161048
2-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 119881436
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate (CID 97150054) is ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cscc3C)C2)c1.
What is the InChIKey of ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
The InChIKey is VJYHCFNNLWZXNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-17(22)13-7-18-20(8-13)14-5-4-6-19(9-14)16(21)15-11-24-10-12(15)2/h7-8,10-11,14H,3-6,9H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate?
ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 97150054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).