1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C18H31N5O2 — CID 72868157

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCN1CCCN(C[C@@H]2CN(C(=O)CCn3cccn3)C[C@@H]2CO)CC1
InChIInChI=1S/C18H31N5O2/c1-20-6-3-7-21(11-10-20)12-16-13-22(14-17(16)15-24)18(25)4-9-23-8-2-5-19-23/h2,5,8,16-17,24H,3-4,6-7,9-15H2,1H3/t16-,17-/m1/s1
InChIKeyOFQISMTZJCSYDS-IAGOWNOFSA-N
MW349.48 g/mol
LogP-0.02
Rot. Bonds6

About 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 72868157) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID72868157
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCN1CCCN(C[C@@H]2CN(C(=O)CCn3cccn3)C[C@@H]2CO)CC1
InChIInChI=1S/C18H31N5O2/c1-20-6-3-7-21(11-10-20)12-16-13-22(14-17(16)15-24)18(25)4-9-23-8-2-5-19-23/h2,5,8,16-17,24H,3-4,6-7,9-15H2,1H3/t16-,17-/m1/s1
InChIKeyOFQISMTZJCSYDS-IAGOWNOFSA-N
XLogP-0.02
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 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) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CN1CCCN(C[C@@H]2CN(C(=O)CCn3cccn3)C[C@@H]2CO)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is OFQISMTZJCSYDS-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-20-6-3-7-21(11-10-20)12-16-13-22(14-17(16)15-24)18(25)4-9-23-8-2-5-19-23/h2,5,8,16-17,24H,3-4,6-7,9-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 349.48 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 72868157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).