N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride

C17H30Cl2N6O2 — CID 120938793

IUPACN-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
SMILESCCNC(=O)CN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl
InChIInChI=1S/C17H28N6O2.2ClH/c1-3-19-16(24)12-22-4-6-23(7-5-22)17(25)15-10-18-9-14(15)13-8-20-21(2)11-13;;/h8,11,14-15,18H,3-7,9-10,12H2,1-2H3,(H,19,24);2*1H/t14-,15+;;/m1../s1
InChIKeyKZGGKURPTVBLTF-AMTWEWDESA-N
MW421.37 g/mol
LogP-0.15
Rot. Bonds5

About N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride

N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride (PubChem CID 120938793) has the molecular formula C17H30Cl2N6O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
PubChem CID120938793
Molecular FormulaC17H30Cl2N6O2
Molecular Weight421.37 g/mol
Exact Mass420.18
IUPAC NameN-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
SMILESCCNC(=O)CN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl
InChIInChI=1S/C17H28N6O2.2ClH/c1-3-19-16(24)12-22-4-6-23(7-5-22)17(25)15-10-18-9-14(15)13-8-20-21(2)11-13;;/h8,11,14-15,18H,3-7,9-10,12H2,1-2H3,(H,19,24);2*1H/t14-,15+;;/m1../s1
InChIKeyKZGGKURPTVBLTF-AMTWEWDESA-N
XLogP-0.15
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[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]-pyrrolidin-1-ylmethanone
CID 120916885
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
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
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120942632
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120938125
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride (CID 120938793) is N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride is CCNC(=O)CN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.Cl.
What is the InChIKey of N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride?
The InChIKey is KZGGKURPTVBLTF-AMTWEWDESA-N. The full InChI is InChI=1S/C17H28N6O2.2ClH/c1-3-19-16(24)12-22-4-6-23(7-5-22)17(25)15-10-18-9-14(15)13-8-20-21(2)11-13;;/h8,11,14-15,18H,3-7,9-10,12H2,1-2H3,(H,19,24);2*1H/t14-,15+;;/m1../s1.
What are the key properties of N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride?
N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride has a molecular weight of 421.37 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 120938793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).