1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile

C14H21N3O — CID 114558118

IUPAC1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESCCn1nccc1C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H21N3O/c1-2-17-12(7-10-16-17)13(18)14(11-15)8-5-3-4-6-9-14/h7,10,13,18H,2-6,8-9H2,1H3
InChIKeyQCXZRIXIVNERQF-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.80
Rot. Bonds3

About 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile

1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile (PubChem CID 114558118) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
PubChem CID114558118
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESCCn1nccc1C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C14H21N3O/c1-2-17-12(7-10-16-17)13(18)14(11-15)8-5-3-4-6-9-14/h7,10,13,18H,2-6,8-9H2,1H3
InChIKeyQCXZRIXIVNERQF-UHFFFAOYSA-N
XLogP2.80
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 114558116
(2-ethylpyrazol-3-yl)-(1-methylcyclohexyl)methanol
CID 106830881
4-[hydroxy-(2-propylpyrazol-3-yl)methyl]oxane-4-carbonitrile
CID 114558157
1-[hydroxy-(3-propylimidazol-4-yl)methyl]cycloheptane-1-carbonitrile
CID 79126912
(2-ethylpyrazol-3-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
CID 116755731
[(2-ethylpyrazol-3-yl)-(1-methylcyclohexyl)methyl]hydrazine
CID 106831218
N-[(2-ethylpyrazol-3-yl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106830099
(1-methoxycyclohexyl)-(2-propylpyrazol-3-yl)methanol
CID 116753279
2-[(2-ethylpyrazol-3-yl)-hydroxymethyl]-2-methylbutanenitrile
CID 114558131
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
(2,2-dimethylcyclopentyl)-(2-ethylpyrazol-3-yl)methanol
CID 107192287
1-[(2-ethylpyrazol-3-yl)-hydrazinylmethyl]-N,N-dimethylcycloheptan-1-amine
CID 105243858

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile (CID 114558118) is 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile is CCn1nccc1C(O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The InChIKey is QCXZRIXIVNERQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-17-12(7-10-16-17)13(18)14(11-15)8-5-3-4-6-9-14/h7,10,13,18H,2-6,8-9H2,1H3.
What are the key properties of 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrazol-3-yl)-hydroxymethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 114558118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).