(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C18H24N4O4 — CID 120917142

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-22-10-11(7-20-22)13-8-19-9-14(13)18(23)21-12-5-15(24-2)17(26-4)16(6-12)25-3/h5-7,10,13-14,19H,8-9H2,1-4H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyIVPHGGYXDKPWNW-KGLIPLIRSA-N
MW360.41 g/mol
LogP1.39
Rot. Bonds6

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 120917142) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID120917142
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-22-10-11(7-20-22)13-8-19-9-14(13)18(23)21-12-5-15(24-2)17(26-4)16(6-12)25-3/h5-7,10,13-14,19H,8-9H2,1-4H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyIVPHGGYXDKPWNW-KGLIPLIRSA-N
XLogP1.39
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931895
(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928699
(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917525
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 120917142) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IVPHGGYXDKPWNW-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-22-10-11(7-20-22)13-8-19-9-14(13)18(23)21-12-5-15(24-2)17(26-4)16(6-12)25-3/h5-7,10,13-14,19H,8-9H2,1-4H3,(H,21,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120917142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).