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

C20H31Cl2N5O — CID 120939758

IUPAC(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1ccc(C(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)N(C)C)cc1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-14-5-7-15(8-6-14)19(24(2)3)12-22-20(26)18-11-21-10-17(18)16-9-23-25(4)13-16;;/h5-9,13,17-19,21H,10-12H2,1-4H3,(H,22,26);2*1H/t17-,18+,19?;;/m1../s1
InChIKeyRUJXWHVTPZCNAW-BPYYOXKBSA-N
MW428.41 g/mol
LogP2.29
Rot. Bonds6

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

(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120939758) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120939758
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1ccc(C(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)N(C)C)cc1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-14-5-7-15(8-6-14)19(24(2)3)12-22-20(26)18-11-21-10-17(18)16-9-23-25(4)13-16;;/h5-9,13,17-19,21H,10-12H2,1-4H3,(H,22,26);2*1H/t17-,18+,19?;;/m1../s1
InChIKeyRUJXWHVTPZCNAW-BPYYOXKBSA-N
XLogP2.29
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924574
(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923728
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925289
(3R,4S)-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933704
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120939758) is (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is Cc1ccc(C(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)N(C)C)cc1.Cl.Cl.
What is the InChIKey of (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is RUJXWHVTPZCNAW-BPYYOXKBSA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/c1-14-5-7-15(8-6-14)19(24(2)3)12-22-20(26)18-11-21-10-17(18)16-9-23-25(4)13-16;;/h5-9,13,17-19,21H,10-12H2,1-4H3,(H,22,26);2*1H/t17-,18+,19?;;/m1../s1.
What are the key properties of (3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 2.29, 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-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).