(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide

C19H26N4O2 — CID 120922967

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H26N4O2/c1-3-8-25-16-6-4-14(5-7-16)9-21-19(24)18-12-20-11-17(18)15-10-22-23(2)13-15/h4-7,10,13,17-18,20H,3,8-9,11-12H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyPSMZXNUYZSCFOI-MSOLQXFVSA-N
MW342.44 g/mol
LogP1.83
Rot. Bonds7

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 120922967) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID120922967
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C19H26N4O2/c1-3-8-25-16-6-4-14(5-7-16)9-21-19(24)18-12-20-11-17(18)15-10-22-23(2)13-15/h4-7,10,13,17-18,20H,3,8-9,11-12H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
InChIKeyPSMZXNUYZSCFOI-MSOLQXFVSA-N
XLogP1.83
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-N-[2-(4-methoxyphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919955
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937469
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 120922967) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide is CCCOc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is PSMZXNUYZSCFOI-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-8-25-16-6-4-14(5-7-16)9-21-19(24)18-12-20-11-17(18)15-10-22-23(2)13-15/h4-7,10,13,17-18,20H,3,8-9,11-12H2,1-2H3,(H,21,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.83, 7 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-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120922967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).