(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride

C18H25ClN4OS — CID 120935176

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)Sc1ccccc1.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-13(24-15-6-4-3-5-7-15)8-20-18(23)17-11-19-10-16(17)14-9-21-22(2)12-14;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1
InChIKeyRZMZQDKVLJPZRV-LSUXYCFLSA-N
MW380.95 g/mol
LogP2.44
Rot. Bonds6

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935176) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935176
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)Sc1ccccc1.Cl
InChIInChI=1S/C18H24N4OS.ClH/c1-13(24-15-6-4-3-5-7-15)8-20-18(23)17-11-19-10-16(17)14-9-21-22(2)12-14;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1
InChIKeyRZMZQDKVLJPZRV-LSUXYCFLSA-N
XLogP2.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923728
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924574
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120920625
(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-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935176) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride is CC(CNC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)Sc1ccccc1.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is RZMZQDKVLJPZRV-LSUXYCFLSA-N. The full InChI is InChI=1S/C18H24N4OS.ClH/c1-13(24-15-6-4-3-5-7-15)8-20-18(23)17-11-19-10-16(17)14-9-21-22(2)12-14;/h3-7,9,12-13,16-17,19H,8,10-11H2,1-2H3,(H,20,23);1H/t13?,16-,17+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 380.95 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 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-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).