1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one

C11H19N5O2 — CID 63003001

IUPAC1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESNc1cnn(CC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C11H19N5O2/c12-9-5-14-16(6-9)8-10(17)7-15-3-1-11(18)13-2-4-15/h5-6,10,17H,1-4,7-8,12H2,(H,13,18)
InChIKeyZZCHVPBYUOGCTH-UHFFFAOYSA-N
MW253.31 g/mol
LogP-1.35
Rot. Bonds4

About 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one

1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one (PubChem CID 63003001) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one
PubChem CID63003001
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESNc1cnn(CC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C11H19N5O2/c12-9-5-14-16(6-9)8-10(17)7-15-3-1-11(18)13-2-4-15/h5-6,10,17H,1-4,7-8,12H2,(H,13,18)
InChIKeyZZCHVPBYUOGCTH-UHFFFAOYSA-N
XLogP-1.35
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one (CID 63003001) is 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one is Nc1cnn(CC(O)CN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one?
The InChIKey is ZZCHVPBYUOGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c12-9-5-14-16(6-9)8-10(17)7-15-3-1-11(18)13-2-4-15/h5-6,10,17H,1-4,7-8,12H2,(H,13,18).
What are the key properties of 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one?
1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one has a molecular weight of 253.31 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).