1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol

C12H22N4O — CID 43369877

IUPAC1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol
SMILESNc1cnn(CC(O)CN2CCCCCC2)c1
InChIInChI=1S/C12H22N4O/c13-11-7-14-16(8-11)10-12(17)9-15-5-3-1-2-4-6-15/h7-8,12,17H,1-6,9-10,13H2
InChIKeyPUHXPTFZXKUNLK-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.70
Rot. Bonds4

About 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol

1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol (PubChem CID 43369877) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol
PubChem CID43369877
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol
SMILESNc1cnn(CC(O)CN2CCCCCC2)c1
InChIInChI=1S/C12H22N4O/c13-11-7-14-16(8-11)10-12(17)9-15-5-3-1-2-4-6-15/h7-8,12,17H,1-6,9-10,13H2
InChIKeyPUHXPTFZXKUNLK-UHFFFAOYSA-N
XLogP0.70
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol?
The IUPAC name of 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol (CID 43369877) is 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol is Nc1cnn(CC(O)CN2CCCCCC2)c1.
What is the InChIKey of 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol?
The InChIKey is PUHXPTFZXKUNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c13-11-7-14-16(8-11)10-12(17)9-15-5-3-1-2-4-6-15/h7-8,12,17H,1-6,9-10,13H2.
What are the key properties of 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol?
1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol is sourced from PubChem (CID 43369877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).