4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol

C15H21N3O2S — CID 56901903

IUPAC4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol
SMILESOCC1(O)CCCN(Cc2ccc(-c3ccn[nH]3)s2)CC1
InChIInChI=1S/C15H21N3O2S/c19-11-15(20)5-1-8-18(9-6-15)10-12-2-3-14(21-12)13-4-7-16-17-13/h2-4,7,19-20H,1,5-6,8-11H2,(H,16,17)
InChIKeyRXUHAWOILQHJGY-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.85
Rot. Bonds4

About 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol

4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol (PubChem CID 56901903) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol
PubChem CID56901903
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol
SMILESOCC1(O)CCCN(Cc2ccc(-c3ccn[nH]3)s2)CC1
InChIInChI=1S/C15H21N3O2S/c19-11-15(20)5-1-8-18(9-6-15)10-12-2-3-14(21-12)13-4-7-16-17-13/h2-4,7,19-20H,1,5-6,8-11H2,(H,16,17)
InChIKeyRXUHAWOILQHJGY-UHFFFAOYSA-N
XLogP1.85
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol (CID 56901903) is 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol is OCC1(O)CCCN(Cc2ccc(-c3ccn[nH]3)s2)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol?
The InChIKey is RXUHAWOILQHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-11-15(20)5-1-8-18(9-6-15)10-12-2-3-14(21-12)13-4-7-16-17-13/h2-4,7,19-20H,1,5-6,8-11H2,(H,16,17).
What are the key properties of 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol?
4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol has a molecular weight of 307.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azepan-4-ol is sourced from PubChem (CID 56901903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).