[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone

C17H23N5OS — CID 120942411

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(c3cccs3)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-20-12-13(9-19-20)14-10-18-11-15(14)17(23)22-6-4-21(5-7-22)16-3-2-8-24-16/h2-3,8-9,12,14-15,18H,4-7,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyKSVVEYFJSIVTJV-CABCVRRESA-N
MW345.47 g/mol
LogP1.13
Rot. Bonds3

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone (PubChem CID 120942411) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
PubChem CID120942411
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(c3cccs3)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-20-12-13(9-19-20)14-10-18-11-15(14)17(23)22-6-4-21(5-7-22)16-3-2-8-24-16/h2-3,8-9,12,14-15,18H,4-7,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyKSVVEYFJSIVTJV-CABCVRRESA-N
XLogP1.13
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120938125
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120940784
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120922386
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone (CID 120942411) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(c3cccs3)CC2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone?
The InChIKey is KSVVEYFJSIVTJV-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5OS/c1-20-12-13(9-19-20)14-10-18-11-15(14)17(23)22-6-4-21(5-7-22)16-3-2-8-24-16/h2-3,8-9,12,14-15,18H,4-7,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120942411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).