1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one

C12H21N5O3S — CID 61110528

IUPAC1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2N)CC1
InChIInChI=1S/C12H21N5O3S/c1-9(2)7-11(18)16-3-5-17(6-4-16)21(19,20)10-8-14-15-12(10)13/h8-9H,3-7H2,1-2H3,(H3,13,14,15)
InChIKeyOHQYATSOKVVXRD-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.13
Rot. Bonds4

About 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 61110528) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID61110528
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2N)CC1
InChIInChI=1S/C12H21N5O3S/c1-9(2)7-11(18)16-3-5-17(6-4-16)21(19,20)10-8-14-15-12(10)13/h8-9H,3-7H2,1-2H3,(H3,13,14,15)
InChIKeyOHQYATSOKVVXRD-UHFFFAOYSA-N
XLogP-0.13
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one (CID 61110528) is 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2N)CC1.
What is the InChIKey of 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is OHQYATSOKVVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-9(2)7-11(18)16-3-5-17(6-4-16)21(19,20)10-8-14-15-12(10)13/h8-9H,3-7H2,1-2H3,(H3,13,14,15).
What are the key properties of 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 315.40 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 61110528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).