[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate

C19H28N4O4 — CID 176953035

IUPAC[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
SMILESCOc1ccc(CC2NCCC2OC(=O)NCCc2ccn(C)n2)cc1.O
InChIInChI=1S/C19H26N4O3.H2O/c1-23-12-9-15(22-23)7-10-21-19(24)26-18-8-11-20-17(18)13-14-3-5-16(25-2)6-4-14;/h3-6,9,12,17-18,20H,7-8,10-11,13H2,1-2H3,(H,21,24);1H2
InChIKeyBJXSCORIAVKHQS-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.85
Rot. Bonds7

About [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate

[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate (PubChem CID 176953035) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
PubChem CID176953035
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
SMILESCOc1ccc(CC2NCCC2OC(=O)NCCc2ccn(C)n2)cc1.O
InChIInChI=1S/C19H26N4O3.H2O/c1-23-12-9-15(22-23)7-10-21-19(24)26-18-8-11-20-17(18)13-14-3-5-16(25-2)6-4-14;/h3-6,9,12,17-18,20H,7-8,10-11,13H2,1-2H3,(H,21,24);1H2
InChIKeyBJXSCORIAVKHQS-UHFFFAOYSA-N
XLogP0.85
TPSA108.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]carbamate;hydrate
CID 176953054
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
4-cyano-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 104627123
[2-[[4-[(Z)-1-amino-2-(1H-pyrazol-4-ylmethylamino)ethenyl]phenyl]methyl]pyrrolidin-3-yl] N-(2-pyridin-4-ylethyl)carbamate
CID 176952254
1-amino-3-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 106105095
N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106105003
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxamide
CID 79382747
1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 71808650
5-cyclopropyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 106106202

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate (CID 176953035) is [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate is COc1ccc(CC2NCCC2OC(=O)NCCc2ccn(C)n2)cc1.O.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate?
The InChIKey is BJXSCORIAVKHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.H2O/c1-23-12-9-15(22-23)7-10-21-19(24)26-18-8-11-20-17(18)13-14-3-5-16(25-2)6-4-14;/h3-6,9,12,17-18,20H,7-8,10-11,13H2,1-2H3,(H,21,24);1H2.
What are the key properties of [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate?
[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate has a molecular weight of 376.46 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate is sourced from PubChem (CID 176953035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).