5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile

C14H14N4O4 — CID 607129

IUPAC5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile
SMILESCOc1cc(C(=O)n2ncc(C#N)c2N)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-20-10-4-8(5-11(21-2)12(10)22-3)14(19)18-13(16)9(6-15)7-17-18/h4-5,7H,16H2,1-3H3
InChIKeyCHPOJCJNUWTFFT-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.05
Rot. Bonds4

About 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile

5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile (PubChem CID 607129) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile
PubChem CID607129
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile
SMILESCOc1cc(C(=O)n2ncc(C#N)c2N)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-20-10-4-8(5-11(21-2)12(10)22-3)14(19)18-13(16)9(6-15)7-17-18/h4-5,7H,16H2,1-3H3
InChIKeyCHPOJCJNUWTFFT-UHFFFAOYSA-N
XLogP1.05
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile (CID 607129) is 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile is COc1cc(C(=O)n2ncc(C#N)c2N)cc(OC)c1OC.
What is the InChIKey of 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile?
The InChIKey is CHPOJCJNUWTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-20-10-4-8(5-11(21-2)12(10)22-3)14(19)18-13(16)9(6-15)7-17-18/h4-5,7H,16H2,1-3H3.
What are the key properties of 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile?
5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile has a molecular weight of 302.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,4,5-trimethoxybenzoyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 607129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).