2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

C18H31N5O — CID 56719190

IUPAC2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCc1cc(CN2CCC(CNC(=O)CN3CCCCCC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O/c1-15-10-17(21-20-15)13-23-9-6-16(12-23)11-19-18(24)14-22-7-4-2-3-5-8-22/h10,16H,2-9,11-14H2,1H3,(H,19,24)(H,20,21)
InChIKeyMMAYFSBPQVUFBW-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.53
Rot. Bonds6

About 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 56719190) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID56719190
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCc1cc(CN2CCC(CNC(=O)CN3CCCCCC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O/c1-15-10-17(21-20-15)13-23-9-6-16(12-23)11-19-18(24)14-22-7-4-2-3-5-8-22/h10,16H,2-9,11-14H2,1H3,(H,19,24)(H,20,21)
InChIKeyMMAYFSBPQVUFBW-UHFFFAOYSA-N
XLogP1.53
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (CID 56719190) is 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is Cc1cc(CN2CCC(CNC(=O)CN3CCCCCC3)C2)n[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is MMAYFSBPQVUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15-10-17(21-20-15)13-23-9-6-16(12-23)11-19-18(24)14-22-7-4-2-3-5-8-22/h10,16H,2-9,11-14H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 333.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 56719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).