(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C11H18N4O2 — CID 107405918

IUPAC(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cn[nH]c2N)CC1
InChIInChI=1S/C11H18N4O2/c1-11(17)3-2-5-15(6-4-11)10(16)8-7-13-14-9(8)12/h7,17H,2-6H2,1H3,(H3,12,13,14)
InChIKeyKCRFMFPVGNIDDW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.37
Rot. Bonds1

About (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107405918) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107405918
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cn[nH]c2N)CC1
InChIInChI=1S/C11H18N4O2/c1-11(17)3-2-5-15(6-4-11)10(16)8-7-13-14-9(8)12/h7,17H,2-6H2,1H3,(H3,12,13,14)
InChIKeyKCRFMFPVGNIDDW-UHFFFAOYSA-N
XLogP0.37
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107405918) is (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cn[nH]c2N)CC1.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is KCRFMFPVGNIDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(17)3-2-5-15(6-4-11)10(16)8-7-13-14-9(8)12/h7,17H,2-6H2,1H3,(H3,12,13,14).
What are the key properties of (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 238.29 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107405918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).