(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride

C17H23ClN4O — CID 120916947

IUPAC(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-3-21(14-7-5-4-6-8-14)17(22)16-11-18-10-15(16)13-9-19-20(2)12-13;/h4-9,12,15-16,18H,3,10-11H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyCEZDUNNHDDAWPO-RCPFAERMSA-N
MW334.85 g/mol
LogP2.20
Rot. Bonds4

About (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120916947) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID120916947
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-3-21(14-7-5-4-6-8-14)17(22)16-11-18-10-15(16)13-9-19-20(2)12-13;/h4-9,12,15-16,18H,3,10-11H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyCEZDUNNHDDAWPO-RCPFAERMSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120935945
(3R,4S)-N-(3,5-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927040
(3R,4S)-N-(2,3-dimethylphenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925158
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120941691
(3R,4S)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918821
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride (CID 120916947) is (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride is CCN(C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is CEZDUNNHDDAWPO-RCPFAERMSA-N. The full InChI is InChI=1S/C17H22N4O.ClH/c1-3-21(14-7-5-4-6-8-14)17(22)16-11-18-10-15(16)13-9-19-20(2)12-13;/h4-9,12,15-16,18H,3,10-11H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120916947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).