(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride

C15H23Cl2N5OS — CID 120942677

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1cnc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)s1.Cl.Cl
InChIInChI=1S/C15H21N5OS.2ClH/c1-9-4-17-15(22-9)10(2)19-14(21)13-7-16-6-12(13)11-5-18-20(3)8-11;;/h4-5,8,10,12-13,16H,6-7H2,1-3H3,(H,19,21);2*1H/t10?,12-,13+;;/m1../s1
InChIKeyFQDYJPXHZRALHB-ZVFHTHETSA-N
MW392.36 g/mol
LogP2.21
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120942677) has the molecular formula C15H23Cl2N5OS and a molecular weight of 392.36 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120942677
Molecular FormulaC15H23Cl2N5OS
Molecular Weight392.36 g/mol
Exact Mass391.10
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1cnc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)s1.Cl.Cl
InChIInChI=1S/C15H21N5OS.2ClH/c1-9-4-17-15(22-9)10(2)19-14(21)13-7-16-6-12(13)11-5-18-20(3)8-11;;/h4-5,8,10,12-13,16H,6-7H2,1-3H3,(H,19,21);2*1H/t10?,12-,13+;;/m1../s1
InChIKeyFQDYJPXHZRALHB-ZVFHTHETSA-N
XLogP2.21
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918020
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(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)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120934239
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934850
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939840
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920176

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 120942677) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride is Cc1cnc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)s1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is FQDYJPXHZRALHB-ZVFHTHETSA-N. The full InChI is InChI=1S/C15H21N5OS.2ClH/c1-9-4-17-15(22-9)10(2)19-14(21)13-7-16-6-12(13)11-5-18-20(3)8-11;;/h4-5,8,10,12-13,16H,6-7H2,1-3H3,(H,19,21);2*1H/t10?,12-,13+;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 392.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120942677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).