(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride

C18H33Cl2N5O — CID 120941897

IUPAC(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCC1CCCCN1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C18H31N5O.2ClH/c1-3-15-6-4-5-8-23(15)9-7-20-18(24)17-12-19-11-16(17)14-10-21-22(2)13-14;;/h10,13,15-17,19H,3-9,11-12H2,1-2H3,(H,20,24);2*1H/t15?,16-,17+;;/m1../s1
InChIKeyZLIQHXKWNGOLNT-YEAKNTQJSA-N
MW406.40 g/mol
LogP1.95
Rot. Bonds6

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

(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120941897) has the molecular formula C18H33Cl2N5O and a molecular weight of 406.40 g/mol. Its IUPAC name is (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120941897
Molecular FormulaC18H33Cl2N5O
Molecular Weight406.40 g/mol
Exact Mass405.21
IUPAC Name(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCC1CCCCN1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C18H31N5O.2ClH/c1-3-15-6-4-5-8-23(15)9-7-20-18(24)17-12-19-11-16(17)14-10-21-22(2)13-14;;/h10,13,15-17,19H,3-9,11-12H2,1-2H3,(H,20,24);2*1H/t15?,16-,17+;;/m1../s1
InChIKeyZLIQHXKWNGOLNT-YEAKNTQJSA-N
XLogP1.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[(2-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927889
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
(3R,4S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942521
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933798
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylsulfamoyl)ethyl]pyrrolidine-3-carboxamide
CID 120928992
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120941897) is (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is CCC1CCCCN1CCNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is ZLIQHXKWNGOLNT-YEAKNTQJSA-N. The full InChI is InChI=1S/C18H31N5O.2ClH/c1-3-15-6-4-5-8-23(15)9-7-20-18(24)17-12-19-11-16(17)14-10-21-22(2)13-14;;/h10,13,15-17,19H,3-9,11-12H2,1-2H3,(H,20,24);2*1H/t15?,16-,17+;;/m1../s1.
What are the key properties of (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 406.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120941897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).