3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile

C11H8Cl2N4O — CID 70496605

IUPAC3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile
SMILESCOc1c(Cl)ccc(-c2[nH]nc(N)c2C#N)c1Cl
InChIInChI=1S/C11H8Cl2N4O/c1-18-10-7(12)3-2-5(8(10)13)9-6(4-14)11(15)17-16-9/h2-3H,1H3,(H3,15,16,17)
InChIKeyJOUHSHKHBXVMKN-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.85
Rot. Bonds2

About 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile

3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 70496605) has the molecular formula C11H8Cl2N4O and a molecular weight of 283.12 g/mol. Its IUPAC name is 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile
PubChem CID70496605
Molecular FormulaC11H8Cl2N4O
Molecular Weight283.12 g/mol
Exact Mass282.01
IUPAC Name3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile
SMILESCOc1c(Cl)ccc(-c2[nH]nc(N)c2C#N)c1Cl
InChIInChI=1S/C11H8Cl2N4O/c1-18-10-7(12)3-2-5(8(10)13)9-6(4-14)11(15)17-16-9/h2-3H,1H3,(H3,15,16,17)
InChIKeyJOUHSHKHBXVMKN-UHFFFAOYSA-N
XLogP2.85
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile (CID 70496605) is 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile is COc1c(Cl)ccc(-c2[nH]nc(N)c2C#N)c1Cl.
What is the InChIKey of 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is JOUHSHKHBXVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O/c1-18-10-7(12)3-2-5(8(10)13)9-6(4-14)11(15)17-16-9/h2-3H,1H3,(H3,15,16,17).
What are the key properties of 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 283.12 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,4-dichloro-3-methoxyphenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 70496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).