4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile

C15H17N3O — CID 172914962

IUPAC4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C15H17N3O/c1-11(2)9-18-10-13(8-17-18)14-6-12(7-16)4-5-15(14)19-3/h4-6,8,10-11H,9H2,1-3H3
InChIKeyZYYBOQCYCMFQDZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.09
Rot. Bonds4

About 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile

4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile (PubChem CID 172914962) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
PubChem CID172914962
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1cnn(CC(C)C)c1
InChIInChI=1S/C15H17N3O/c1-11(2)9-18-10-13(8-17-18)14-6-12(7-16)4-5-15(14)19-3/h4-6,8,10-11H,9H2,1-3H3
InChIKeyZYYBOQCYCMFQDZ-UHFFFAOYSA-N
XLogP3.09
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
4-methoxy-3-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]benzonitrile
CID 106951034
4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 106951045
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-(1,4-dipropylpyrazol-3-yl)-4-methoxybenzonitrile
CID 154962493
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
4-(1-ethylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855217
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
3-chloro-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172914739
3-[4-amino-1-[2-(trimethylsilylmethoxy)ethyl]pyrazol-5-yl]-4-methoxybenzonitrile
CID 66850663

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile (CID 172914962) is 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile is COc1ccc(C#N)cc1-c1cnn(CC(C)C)c1.
What is the InChIKey of 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile?
The InChIKey is ZYYBOQCYCMFQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11(2)9-18-10-13(8-17-18)14-6-12(7-16)4-5-15(14)19-3/h4-6,8,10-11H,9H2,1-3H3.
What are the key properties of 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile?
4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[1-(2-methylpropyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172914962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).