4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile

C13H21ClN4 — CID 62130560

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1nn(CCC(C)(C#N)NC(C)C)c(C)c1Cl
InChIInChI=1S/C13H21ClN4/c1-9(2)16-13(5,8-15)6-7-18-11(4)12(14)10(3)17-18/h9,16H,6-7H2,1-5H3
InChIKeyVYBPLGPSYZGTIZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.82
Rot. Bonds5

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 62130560) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID62130560
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1nn(CCC(C)(C#N)NC(C)C)c(C)c1Cl
InChIInChI=1S/C13H21ClN4/c1-9(2)16-13(5,8-15)6-7-18-11(4)12(14)10(3)17-18/h9,16H,6-7H2,1-5H3
InChIKeyVYBPLGPSYZGTIZ-UHFFFAOYSA-N
XLogP2.82
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 62130560) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile is Cc1nn(CCC(C)(C#N)NC(C)C)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is VYBPLGPSYZGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-9(2)16-13(5,8-15)6-7-18-11(4)12(14)10(3)17-18/h9,16H,6-7H2,1-5H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 268.79 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 62130560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).