ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate

C18H25N3O2 — CID 145270847

IUPACethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
SMILESCC.COC(=O)C1CCN(c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C16H19N3O2.C2H6/c1-21-16(20)14-7-9-18(12-14)15-8-10-19(17-15)11-13-5-3-2-4-6-13;1-2/h2-6,8,10,14H,7,9,11-12H2,1H3;1-2H3
InChIKeyVWGFLUIEFLWZPZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.96
Rot. Bonds4

About ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate

ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate (PubChem CID 145270847) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
PubChem CID145270847
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate
SMILESCC.COC(=O)C1CCN(c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C16H19N3O2.C2H6/c1-21-16(20)14-7-9-18(12-14)15-8-10-19(17-15)11-13-5-3-2-4-6-13;1-2/h2-6,8,10,14H,7,9,11-12H2,1H3;1-2H3
InChIKeyVWGFLUIEFLWZPZ-UHFFFAOYSA-N
XLogP2.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
CID 126655537
tert-butyl N-[(4R)-1-(1-benzylpyrazol-3-yl)-4-hydroxypyrrolidin-3-yl]carbamate
CID 126672095
1-benzyl-3-(2,5-dihydropyrrol-1-yl)pyrazole
CID 126655401
(3R,4S)-4-amino-1-(1-benzylpyrazol-3-yl)pyrrolidin-3-ol
CID 126678711
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylate
CID 78983917

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate (CID 145270847) is ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate is CC.COC(=O)C1CCN(c2ccn(Cc3ccccc3)n2)C1.
What is the InChIKey of ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate?
The InChIKey is VWGFLUIEFLWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.C2H6/c1-21-16(20)14-7-9-18(12-14)15-8-10-19(17-15)11-13-5-3-2-4-6-13;1-2/h2-6,8,10,14H,7,9,11-12H2,1H3;1-2H3.
What are the key properties of ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate?
ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(1-benzylpyrazol-3-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 145270847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).