(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H31N5O2 — CID 156603563

IUPAC(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CC(CO)C(CN3CCCN(C)CC3)C2)cn1
InChIInChI=1S/C18H31N5O2/c1-3-23-13-15(9-19-23)18(25)22-11-16(17(12-22)14-24)10-21-6-4-5-20(2)7-8-21/h9,13,16-17,24H,3-8,10-12,14H2,1-2H3
InChIKeyICSZCZGMUXWIHX-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.22
Rot. Bonds5

About (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 156603563) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID156603563
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2CC(CO)C(CN3CCCN(C)CC3)C2)cn1
InChIInChI=1S/C18H31N5O2/c1-3-23-13-15(9-19-23)18(25)22-11-16(17(12-22)14-24)10-21-6-4-5-20(2)7-8-21/h9,13,16-17,24H,3-8,10-12,14H2,1-2H3
InChIKeyICSZCZGMUXWIHX-UHFFFAOYSA-N
XLogP0.22
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 78084944
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 72868157
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72902862
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540
(2-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72890885
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70759657
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 156603563) is (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is CCn1cc(C(=O)N2CC(CO)C(CN3CCCN(C)CC3)C2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ICSZCZGMUXWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-3-23-13-15(9-19-23)18(25)22-11-16(17(12-22)14-24)10-21-6-4-5-20(2)7-8-21/h9,13,16-17,24H,3-8,10-12,14H2,1-2H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156603563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).