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

C19H23ClN4O2 — CID 120934549

IUPAC(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2cc3ccccc3o2)cn1
InChIInChI=1S/C19H22N4O2.ClH/c1-23-12-14(9-22-23)16-10-20-11-17(16)19(24)21-7-6-15-8-13-4-2-3-5-18(13)25-15;/h2-5,8-9,12,16-17,20H,6-7,10-11H2,1H3,(H,21,24);1H/t16-,17+;/m1./s1
InChIKeyOYBXHEODOVLBNK-PPPUBMIESA-N
MW374.87 g/mol
LogP2.25
Rot. Bonds5

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

(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120934549) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120934549
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2cc3ccccc3o2)cn1
InChIInChI=1S/C19H22N4O2.ClH/c1-23-12-14(9-22-23)16-10-20-11-17(16)19(24)21-7-6-15-8-13-4-2-3-5-18(13)25-15;/h2-5,8-9,12,16-17,20H,6-7,10-11H2,1H3,(H,21,24);1H/t16-,17+;/m1./s1
InChIKeyOYBXHEODOVLBNK-PPPUBMIESA-N
XLogP2.25
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925968
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927107
(3R,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917955
(3R,4S)-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120930962

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120934549) is (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2cc3ccccc3o2)cn1.
What is the InChIKey of (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is OYBXHEODOVLBNK-PPPUBMIESA-N. The full InChI is InChI=1S/C19H22N4O2.ClH/c1-23-12-14(9-22-23)16-10-20-11-17(16)19(24)21-7-6-15-8-13-4-2-3-5-18(13)25-15;/h2-5,8-9,12,16-17,20H,6-7,10-11H2,1H3,(H,21,24);1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 374.87 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).