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

C18H25ClN4O — CID 120918960

IUPAC(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1C(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-12-6-4-5-7-15(12)13(2)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h4-8,11,13,16-17,19H,9-10H2,1-3H3,(H,21,23);1H/t13?,16-,17+;/m1./s1
InChIKeyJCNDBKRZYHSPAJ-LSUXYCFLSA-N
MW348.88 g/mol
LogP2.33
Rot. Bonds4

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

(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120918960) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120918960
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1C(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-12-6-4-5-7-15(12)13(2)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h4-8,11,13,16-17,19H,9-10H2,1-3H3,(H,21,23);1H/t13?,16-,17+;/m1./s1
InChIKeyJCNDBKRZYHSPAJ-LSUXYCFLSA-N
XLogP2.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[cyclopropyl-(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120932355
(3R,4S)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926133
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(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-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 120942677
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929914
(3R,4S)-N-[cyclopropyl(phenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920520
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120918960) is (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccccc1C(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is JCNDBKRZYHSPAJ-LSUXYCFLSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-12-6-4-5-7-15(12)13(2)21-18(23)17-10-19-9-16(17)14-8-20-22(3)11-14;/h4-8,11,13,16-17,19H,9-10H2,1-3H3,(H,21,23);1H/t13?,16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120918960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).