4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine

C11H19N5O2S — CID 63151051

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1S(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19N5O2S/c12-11-10(7-13-14-11)19(17,18)16-6-2-5-15-4-1-3-9(15)8-16/h7,9H,1-6,8H2,(H3,12,13,14)
InChIKeyRVNGKUZJQPIYPE-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.15
Rot. Bonds2

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine (PubChem CID 63151051) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
PubChem CID63151051
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1S(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H19N5O2S/c12-11-10(7-13-14-11)19(17,18)16-6-2-5-15-4-1-3-9(15)8-16/h7,9H,1-6,8H2,(H3,12,13,14)
InChIKeyRVNGKUZJQPIYPE-UHFFFAOYSA-N
XLogP-0.15
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine (CID 63151051) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine is Nc1[nH]ncc1S(=O)(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine?
The InChIKey is RVNGKUZJQPIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c12-11-10(7-13-14-11)19(17,18)16-6-2-5-15-4-1-3-9(15)8-16/h7,9H,1-6,8H2,(H3,12,13,14).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine has a molecular weight of 285.37 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine is sourced from PubChem (CID 63151051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).