4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one

C12H21N5O — CID 66026380

IUPAC4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one
SMILESCc1nn(C(C)C)c(N2CCCNC(=O)C2)c1N
InChIInChI=1S/C12H21N5O/c1-8(2)17-12(11(13)9(3)15-17)16-6-4-5-14-10(18)7-16/h8H,4-7,13H2,1-3H3,(H,14,18)
InChIKeyKEGSLBZBMXRCHP-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.68
Rot. Bonds2

About 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one

4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one (PubChem CID 66026380) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one
PubChem CID66026380
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one
SMILESCc1nn(C(C)C)c(N2CCCNC(=O)C2)c1N
InChIInChI=1S/C12H21N5O/c1-8(2)17-12(11(13)9(3)15-17)16-6-4-5-14-10(18)7-16/h8H,4-7,13H2,1-3H3,(H,14,18)
InChIKeyKEGSLBZBMXRCHP-UHFFFAOYSA-N
XLogP0.68
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one (CID 66026380) is 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one is Cc1nn(C(C)C)c(N2CCCNC(=O)C2)c1N.
What is the InChIKey of 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one?
The InChIKey is KEGSLBZBMXRCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-8(2)17-12(11(13)9(3)15-17)16-6-4-5-14-10(18)7-16/h8H,4-7,13H2,1-3H3,(H,14,18).
What are the key properties of 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one?
4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one has a molecular weight of 251.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 66026380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).