(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H26N4O2 — CID 120924574

IUPAC(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(OC(C)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H26N4O2/c1-13-4-6-16(7-5-13)25-14(2)8-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h4-7,9,12,14,17-18,20H,8,10-11H2,1-3H3,(H,21,24)/t14?,17-,18+/m1/s1
InChIKeyHDNHQUOPSUIDBW-QIWLAUOQSA-N
MW342.44 g/mol
LogP1.62
Rot. Bonds6

About (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120924574) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120924574
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(OC(C)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H26N4O2/c1-13-4-6-16(7-5-13)25-14(2)8-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h4-7,9,12,14,17-18,20H,8,10-11H2,1-3H3,(H,21,24)/t14?,17-,18+/m1/s1
InChIKeyHDNHQUOPSUIDBW-QIWLAUOQSA-N
XLogP1.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925289
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923752
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[2-(3,5-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927468
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955
(3R,4S)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923728
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120924574) is (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1ccc(OC(C)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HDNHQUOPSUIDBW-QIWLAUOQSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-4-6-16(7-5-13)25-14(2)8-21-19(24)18-11-20-10-17(18)15-9-22-23(3)12-15/h4-7,9,12,14,17-18,20H,8,10-11H2,1-3H3,(H,21,24)/t14?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120924574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).