1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

C9H13N5O2 — CID 63003991

IUPAC1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESNc1[nH]ncc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H13N5O2/c10-8-6(5-12-13-8)9(16)14-3-1-7(15)11-2-4-14/h5H,1-4H2,(H,11,15)(H3,10,12,13)
InChIKeySXRPJTKJSDYTTR-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.05
Rot. Bonds1

About 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 63003991) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
PubChem CID63003991
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESNc1[nH]ncc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H13N5O2/c10-8-6(5-12-13-8)9(16)14-3-1-7(15)11-2-4-14/h5H,1-4H2,(H,11,15)(H3,10,12,13)
InChIKeySXRPJTKJSDYTTR-UHFFFAOYSA-N
XLogP-1.05
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one (CID 63003991) is 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one is Nc1[nH]ncc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is SXRPJTKJSDYTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-8-6(5-12-13-8)9(16)14-3-1-7(15)11-2-4-14/h5H,1-4H2,(H,11,15)(H3,10,12,13).
What are the key properties of 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one?
1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 223.24 g/mol, XLogP of -1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).