1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile

C15H17N3O — CID 102534040

IUPAC1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(OCn2cc(C#N)cn2)cc1
InChIInChI=1S/C15H17N3O/c1-15(2,3)13-4-6-14(7-5-13)19-11-18-10-12(8-16)9-17-18/h4-7,9-10H,11H2,1-3H3
InChIKeyYXBNKEPRRAPWDS-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.09
Rot. Bonds3

About 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile

1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile (PubChem CID 102534040) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile
PubChem CID102534040
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(OCn2cc(C#N)cn2)cc1
InChIInChI=1S/C15H17N3O/c1-15(2,3)13-4-6-14(7-5-13)19-11-18-10-12(8-16)9-17-18/h4-7,9-10H,11H2,1-3H3
InChIKeyYXBNKEPRRAPWDS-UHFFFAOYSA-N
XLogP3.09
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine
CID 19618329
1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 82284363
3-(4-cyanopyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 84665890
4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 61036070
1-tert-butylpyrazole-4-carbonitrile
CID 10953684
5-amino-6-(4-tert-butylphenoxy)pyridine-3-carbonitrile
CID 103469462
1-(2-aminoethyl)pyrazole-4-carbonitrile;hydrochloride
CID 146048593
4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
CID 7505996
N-(1-benzylpyrazol-4-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19397564
1-[[(2S)-oxiran-2-yl]methyl]pyrazole-4-carbonitrile
CID 126982877
tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
CID 166174661
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile (CID 102534040) is 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile is CC(C)(C)c1ccc(OCn2cc(C#N)cn2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile?
The InChIKey is YXBNKEPRRAPWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(2,3)13-4-6-14(7-5-13)19-11-18-10-12(8-16)9-17-18/h4-7,9-10H,11H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile?
1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 102534040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).