(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride

C18H27ClN4OS — CID 120927978

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(CN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)C)s1.Cl
InChIInChI=1S/C18H26N4OS.ClH/c1-12(2)22(11-15-6-5-13(3)24-15)18(23)17-9-19-8-16(17)14-7-20-21(4)10-14;/h5-7,10,12,16-17,19H,8-9,11H2,1-4H3;1H/t16-,17+;/m1./s1
InChIKeyZEMWNQZFFZGVLZ-PPPUBMIESA-N
MW382.96 g/mol
LogP2.95
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120927978) has the molecular formula C18H27ClN4OS and a molecular weight of 382.96 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID120927978
Molecular FormulaC18H27ClN4OS
Molecular Weight382.96 g/mol
Exact Mass382.16
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(CN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)C)s1.Cl
InChIInChI=1S/C18H26N4OS.ClH/c1-12(2)22(11-15-6-5-13(3)24-15)18(23)17-9-19-8-16(17)14-7-20-21(4)10-14;/h5-7,10,12,16-17,19H,8-9,11H2,1-4H3;1H/t16-,17+;/m1./s1
InChIKeyZEMWNQZFFZGVLZ-PPPUBMIESA-N
XLogP2.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120934239
(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 120925137
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933666
N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119304582
(3R,4S)-N-(2-amino-2-oxoethyl)-4-(1-methylpyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 120935633
(3R,4S)-N-cyclopropyl-4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923060
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride (CID 120927978) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(CN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)C)s1.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ZEMWNQZFFZGVLZ-PPPUBMIESA-N. The full InChI is InChI=1S/C18H26N4OS.ClH/c1-12(2)22(11-15-6-5-13(3)24-15)18(23)17-9-19-8-16(17)14-7-20-21(4)10-14;/h5-7,10,12,16-17,19H,8-9,11H2,1-4H3;1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 382.96 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).