1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol

C8H15N3O2 — CID 21432496

IUPAC1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol
SMILESCc1cc(N)n(C(O)CCCO)n1
InChIInChI=1S/C8H15N3O2/c1-6-5-7(9)11(10-6)8(13)3-2-4-12/h5,8,12-13H,2-4,9H2,1H3
InChIKeyJBSMQFDVXRYSHR-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.04
Rot. Bonds4

About 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol

1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol (PubChem CID 21432496) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol.

Molecular Properties

Compound Name1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol
PubChem CID21432496
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol
SMILESCc1cc(N)n(C(O)CCCO)n1
InChIInChI=1S/C8H15N3O2/c1-6-5-7(9)11(10-6)8(13)3-2-4-12/h5,8,12-13H,2-4,9H2,1H3
InChIKeyJBSMQFDVXRYSHR-UHFFFAOYSA-N
XLogP0.04
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol?
The IUPAC name of 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol (CID 21432496) is 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol.
What is the SMILES notation for 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol?
The canonical SMILES for 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol is Cc1cc(N)n(C(O)CCCO)n1.
What is the InChIKey of 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol?
The InChIKey is JBSMQFDVXRYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6-5-7(9)11(10-6)8(13)3-2-4-12/h5,8,12-13H,2-4,9H2,1H3.
What are the key properties of 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol?
1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol has a molecular weight of 185.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-methylpyrazol-1-yl)butane-1,4-diol is sourced from PubChem (CID 21432496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).