[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

C18H33Cl2N5O — CID 120942418

IUPAC[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl
InChIInChI=1S/C18H31N5O.2ClH/c1-4-22(5-2)11-14-6-7-23(12-14)18(24)17-10-19-9-16(17)15-8-20-21(3)13-15;;/h8,13-14,16-17,19H,4-7,9-12H2,1-3H3;2*1H/t14?,16-,17+;;/m1../s1
InChIKeyXQGUDOOLPLXIKF-WVWAYNFSSA-N
MW406.40 g/mol
LogP1.76
Rot. Bonds6

About [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120942418) has the molecular formula C18H33Cl2N5O and a molecular weight of 406.40 g/mol. Its IUPAC name is [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120942418
Molecular FormulaC18H33Cl2N5O
Molecular Weight406.40 g/mol
Exact Mass405.21
IUPAC Name[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCCN(CC)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl
InChIInChI=1S/C18H31N5O.2ClH/c1-4-22(5-2)11-14-6-7-23(12-14)18(24)17-10-19-9-16(17)15-8-20-21(3)13-15;;/h8,13-14,16-17,19H,4-7,9-12H2,1-3H3;2*1H/t14?,16-,17+;;/m1../s1
InChIKeyXQGUDOOLPLXIKF-WVWAYNFSSA-N
XLogP1.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942582
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
[(3R)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933566
[(3S)-3-methoxypyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120933550
(2-ethylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120933578
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(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
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086

Frequently Asked Questions

What is the IUPAC name of [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120942418) is [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is CCN(CC)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl.
What is the InChIKey of [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is XQGUDOOLPLXIKF-WVWAYNFSSA-N. The full InChI is InChI=1S/C18H31N5O.2ClH/c1-4-22(5-2)11-14-6-7-23(12-14)18(24)17-10-19-9-16(17)15-8-20-21(3)13-15;;/h8,13-14,16-17,19H,4-7,9-12H2,1-3H3;2*1H/t14?,16-,17+;;/m1../s1.
What are the key properties of [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 406.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120942418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).