(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride

C16H23Cl2N5O — CID 120942946

IUPAC(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C16H21N5O.2ClH/c1-20(10-12-3-5-17-6-4-12)16(22)15-9-18-8-14(15)13-7-19-21(2)11-13;;/h3-7,11,14-15,18H,8-10H2,1-2H3;2*1H/t14-,15+;;/m1../s1
InChIKeyWJIMGDQIBGNGAK-AMTWEWDESA-N
MW372.30 g/mol
LogP1.62
Rot. Bonds4

About (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120942946) has the molecular formula C16H23Cl2N5O and a molecular weight of 372.30 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120942946
Molecular FormulaC16H23Cl2N5O
Molecular Weight372.30 g/mol
Exact Mass371.13
IUPAC Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C16H21N5O.2ClH/c1-20(10-12-3-5-17-6-4-12)16(22)15-9-18-8-14(15)13-7-19-21(2)11-13;;/h3-7,11,14-15,18H,8-10H2,1-2H3;2*1H/t14-,15+;;/m1../s1
InChIKeyWJIMGDQIBGNGAK-AMTWEWDESA-N
XLogP1.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921464
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923383
(3R,4S)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919602
(3R,4S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938217

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120942946) is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride is CN(Cc1ccncc1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is WJIMGDQIBGNGAK-AMTWEWDESA-N. The full InChI is InChI=1S/C16H21N5O.2ClH/c1-20(10-12-3-5-17-6-4-12)16(22)15-9-18-8-14(15)13-7-19-21(2)11-13;;/h3-7,11,14-15,18H,8-10H2,1-2H3;2*1H/t14-,15+;;/m1../s1.
What are the key properties of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 372.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120942946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).