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

C19H33Cl2N5O — CID 120942582

IUPAC[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN(CC1CC1)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl
InChIInChI=1S/C19H31N5O.2ClH/c1-22(10-14-3-4-14)11-15-5-6-24(12-15)19(25)18-9-20-8-17(18)16-7-21-23(2)13-16;;/h7,13-15,17-18,20H,3-6,8-12H2,1-2H3;2*1H/t15?,17-,18+;;/m1../s1
InChIKeyFSFSAKHAXWTDHZ-QKNUHGNJSA-N
MW418.41 g/mol
LogP1.76
Rot. Bonds6

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

[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120942582) has the molecular formula C19H33Cl2N5O and a molecular weight of 418.41 g/mol. Its IUPAC name is [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120942582
Molecular FormulaC19H33Cl2N5O
Molecular Weight418.41 g/mol
Exact Mass417.21
IUPAC Name[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN(CC1CC1)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl
InChIInChI=1S/C19H31N5O.2ClH/c1-22(10-14-3-4-14)11-15-5-6-24(12-15)19(25)18-9-20-8-17(18)16-7-21-23(2)13-16;;/h7,13-15,17-18,20H,3-6,8-12H2,1-2H3;2*1H/t15?,17-,18+;;/m1../s1
InChIKeyFSFSAKHAXWTDHZ-QKNUHGNJSA-N
XLogP1.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
[3-(diethylaminomethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942418
[(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)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120935945
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120942582) is [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is CN(CC1CC1)CC1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.Cl.
What is the InChIKey of [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is FSFSAKHAXWTDHZ-QKNUHGNJSA-N. The full InChI is InChI=1S/C19H31N5O.2ClH/c1-22(10-14-3-4-14)11-15-5-6-24(12-15)19(25)18-9-20-8-17(18)16-7-21-23(2)13-16;;/h7,13-15,17-18,20H,3-6,8-12H2,1-2H3;2*1H/t15?,17-,18+;;/m1../s1.
What are the key properties of [3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
[3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 418.41 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-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120942582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).