5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile

C14H14Cl2N4 — CID 100765984

IUPAC5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
SMILESCCCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C14H14Cl2N4/c1-2-3-13-10(7-17)14(18)20(19-13)8-9-4-5-11(15)12(16)6-9/h4-6H,2-3,8,18H2,1H3
InChIKeyPRGBJSXWWABGLT-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.64
Rot. Bonds4

About 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile

5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile (PubChem CID 100765984) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
PubChem CID100765984
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
SMILESCCCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N
InChIInChI=1S/C14H14Cl2N4/c1-2-3-13-10(7-17)14(18)20(19-13)8-9-4-5-11(15)12(16)6-9/h4-6H,2-3,8,18H2,1H3
InChIKeyPRGBJSXWWABGLT-UHFFFAOYSA-N
XLogP3.64
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-3-butyl-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766456
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 102826270
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
CID 102796555
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanol
CID 82698540
5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762457

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile (CID 100765984) is 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile is CCCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile?
The InChIKey is PRGBJSXWWABGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-2-3-13-10(7-17)14(18)20(19-13)8-9-4-5-11(15)12(16)6-9/h4-6H,2-3,8,18H2,1H3.
What are the key properties of 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile?
5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile has a molecular weight of 309.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile is sourced from PubChem (CID 100765984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).