[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C18H27Cl2N5OS — CID 120938125

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H25N5OS.2ClH/c1-21-12-14(9-20-21)16-10-19-11-17(16)18(24)23-6-4-22(5-7-23)13-15-3-2-8-25-15;;/h2-3,8-9,12,16-17,19H,4-7,10-11,13H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyOXYQXOGHGFJOME-LWPKXAGOSA-N
MW432.42 g/mol
LogP1.97
Rot. Bonds4

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120938125) has the molecular formula C18H27Cl2N5OS and a molecular weight of 432.42 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120938125
Molecular FormulaC18H27Cl2N5OS
Molecular Weight432.42 g/mol
Exact Mass431.13
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H25N5OS.2ClH/c1-21-12-14(9-20-21)16-10-19-11-17(16)18(24)23-6-4-22(5-7-23)13-15-3-2-8-25-15;;/h2-3,8-9,12,16-17,19H,4-7,10-11,13H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyOXYQXOGHGFJOME-LWPKXAGOSA-N
XLogP1.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.97
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-ylpiperazin-1-yl)methanone
CID 120942411
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 120938793
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120942632
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
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873
(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 120938125) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(Cc3cccs3)CC2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is OXYQXOGHGFJOME-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H25N5OS.2ClH/c1-21-12-14(9-20-21)16-10-19-11-17(16)18(24)23-6-4-22(5-7-23)13-15-3-2-8-25-15;;/h2-3,8-9,12,16-17,19H,4-7,10-11,13H2,1H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 1.97, 4 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-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120938125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).