(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H25ClN4O3 — CID 120925388

IUPAC(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC
InChIInChI=1S/C19H25ClN4O3/c1-4-27-18-16(20)5-12(6-17(18)26-3)7-22-19(25)15-10-21-9-14(15)13-8-23-24(2)11-13/h5-6,8,11,14-15,21H,4,7,9-10H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyXNYBPNRCASJLCZ-CABCVRRESA-N
MW392.89 g/mol
LogP2.10
Rot. Bonds7

About (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120925388) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120925388
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC
InChIInChI=1S/C19H25ClN4O3/c1-4-27-18-16(20)5-12(6-17(18)26-3)7-22-19(25)15-10-21-9-14(15)13-8-23-24(2)11-13/h5-6,8,11,14-15,21H,4,7,9-10H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyXNYBPNRCASJLCZ-CABCVRRESA-N
XLogP2.10
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928699
cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131649
(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925219
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 120917142
(3R,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917955
(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923151
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936098
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742980

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120925388) is (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCOc1c(Cl)cc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC.
What is the InChIKey of (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is XNYBPNRCASJLCZ-CABCVRRESA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-4-27-18-16(20)5-12(6-17(18)26-3)7-22-19(25)15-10-21-9-14(15)13-8-23-24(2)11-13/h5-6,8,11,14-15,21H,4,7,9-10H2,1-3H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).