2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C18H31N5O — CID 71930857

IUPAC2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)n1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C18H31N5O/c1-16(2)23-11-6-17(19-23)14-20-7-5-8-21(13-12-20)15-18(24)22-9-3-4-10-22/h6,11,16H,3-5,7-10,12-15H2,1-2H3
InChIKeyPKTSHAZXJKILFU-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 71930857) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID71930857
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)n1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C18H31N5O/c1-16(2)23-11-6-17(19-23)14-20-7-5-8-21(13-12-20)15-18(24)22-9-3-4-10-22/h6,11,16H,3-5,7-10,12-15H2,1-2H3
InChIKeyPKTSHAZXJKILFU-UHFFFAOYSA-N
XLogP1.59
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 71930857) is 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)n1ccc(CN2CCCN(CC(=O)N3CCCC3)CC2)n1.
What is the InChIKey of 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PKTSHAZXJKILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-16(2)23-11-6-17(19-23)14-20-7-5-8-21(13-12-20)15-18(24)22-9-3-4-10-22/h6,11,16H,3-5,7-10,12-15H2,1-2H3.
What are the key properties of 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 333.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 71930857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).