(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C20H28ClN5O2 — CID 120918821

IUPAC(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-4-14-7-5-6-8-18(14)23-19(26)13-24(2)20(27)17-11-21-10-16(17)15-9-22-25(3)12-15;/h5-9,12,16-17,21H,4,10-11,13H2,1-3H3,(H,23,26);1H/t16-,17+;/m1./s1
InChIKeyWUTGFDAKSUKXBW-PPPUBMIESA-N
MW405.93 g/mol
LogP1.80
Rot. Bonds6

About (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120918821) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120918821
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-4-14-7-5-6-8-18(14)23-19(26)13-24(2)20(27)17-11-21-10-16(17)15-9-22-25(3)12-15;/h5-9,12,16-17,21H,4,10-11,13H2,1-3H3,(H,23,26);1H/t16-,17+;/m1./s1
InChIKeyWUTGFDAKSUKXBW-PPPUBMIESA-N
XLogP1.80
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120918821) is (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCc1ccccc1NC(=O)CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WUTGFDAKSUKXBW-PPPUBMIESA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c1-4-14-7-5-6-8-18(14)23-19(26)13-24(2)20(27)17-11-21-10-16(17)15-9-22-25(3)12-15;/h5-9,12,16-17,21H,4,10-11,13H2,1-3H3,(H,23,26);1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 1.80, 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-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120918821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).