2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile

C15H21N3O — CID 103573499

IUPAC2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCCn1cc(C(O)C2(C#N)CC3CCC2C3)cn1
InChIInChI=1S/C15H21N3O/c1-2-5-18-9-12(8-17-18)14(19)15(10-16)7-11-3-4-13(15)6-11/h8-9,11,13-14,19H,2-7H2,1H3
InChIKeyQADBYRKNKNZFAM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.66
Rot. Bonds4

About 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile

2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 103573499) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID103573499
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCCn1cc(C(O)C2(C#N)CC3CCC2C3)cn1
InChIInChI=1S/C15H21N3O/c1-2-5-18-9-12(8-17-18)14(19)15(10-16)7-11-3-4-13(15)6-11/h8-9,11,13-14,19H,2-7H2,1H3
InChIKeyQADBYRKNKNZFAM-UHFFFAOYSA-N
XLogP2.66
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[hydroxy-(1-propylpyrazol-4-yl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103573501
2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile
CID 113383682
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
CID 130514472
cycloheptyl-(1-propylpyrazol-4-yl)methanol
CID 65398920
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(1-propylpyrazol-4-yl)methanol
CID 103573535
2-ethyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 63895086
(3,3-difluorocyclopentyl)-(1-propylpyrazol-4-yl)methanol
CID 114215857
(3,5-dimethylcyclohexyl)-(1-propylpyrazol-4-yl)methanol
CID 103572566
3-cyclopropyl-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 106590646
oxolan-3-yl-(1-propylpyrazol-4-yl)methanol
CID 63893224
2,2-dimethyl-1-(1-propylpyrazol-4-yl)butan-1-ol
CID 114981636
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile (CID 103573499) is 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile is CCCn1cc(C(O)C2(C#N)CC3CCC2C3)cn1.
What is the InChIKey of 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is QADBYRKNKNZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-5-18-9-12(8-17-18)14(19)15(10-16)7-11-3-4-13(15)6-11/h8-9,11,13-14,19H,2-7H2,1H3.
What are the key properties of 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile?
2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(1-propylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 103573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).