1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid

C16H17N3O3S — CID 102561011

IUPAC1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)/C=C/c3cccs3)C2)c1
InChIInChI=1S/C16H17N3O3S/c20-15(6-5-14-4-2-8-23-14)18-7-1-3-13(11-18)19-10-12(9-17-19)16(21)22/h2,4-6,8-10,13H,1,3,7,11H2,(H,21,22)/b6-5+
InChIKeyLLBGEWMAIURTNW-AATRIKPKSA-N
MW331.40 g/mol
LogP2.52
Rot. Bonds4

About 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 102561011) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID102561011
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)/C=C/c3cccs3)C2)c1
InChIInChI=1S/C16H17N3O3S/c20-15(6-5-14-4-2-8-23-14)18-7-1-3-13(11-18)19-10-12(9-17-19)16(21)22/h2,4-6,8-10,13H,1,3,7,11H2,(H,21,22)/b6-5+
InChIKeyLLBGEWMAIURTNW-AATRIKPKSA-N
XLogP2.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835824
1-[1-(4-benzyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166304225

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid (CID 102561011) is 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(C(=O)/C=C/c3cccs3)C2)c1.
What is the InChIKey of 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is LLBGEWMAIURTNW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(6-5-14-4-2-8-23-14)18-7-1-3-13(11-18)19-10-12(9-17-19)16(21)22/h2,4-6,8-10,13H,1,3,7,11H2,(H,21,22)/b6-5+.
What are the key properties of 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 102561011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).