1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile

C13H12Cl2N4 — CID 13281573

IUPAC1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1c(C#N)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4/c1-8(2)18-13-9(6-16)7-17-19(13)12-4-3-10(14)5-11(12)15/h3-5,7-8,18H,1-2H3
InChIKeyUBMDGLZERJJRPN-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.87
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile

1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 13281573) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
PubChem CID13281573
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1c(C#N)cnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N4/c1-8(2)18-13-9(6-16)7-17-19(13)12-4-3-10(14)5-11(12)15/h3-5,7-8,18H,1-2H3
InChIKeyUBMDGLZERJJRPN-UHFFFAOYSA-N
XLogP3.87
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile (CID 13281573) is 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile is CC(C)Nc1c(C#N)cnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is UBMDGLZERJJRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-8(2)18-13-9(6-16)7-17-19(13)12-4-3-10(14)5-11(12)15/h3-5,7-8,18H,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile?
1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 295.17 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 13281573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).