4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile

C18H22N10 — CID 157237924

IUPAC4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile
SMILESCCCCn1nc(C#N)c(N)c1N.N#Cc1nn(-c2ccccc2)c(N)c1N
InChIInChI=1S/C10H9N5.C8H13N5/c11-6-8-9(12)10(13)15(14-8)7-4-2-1-3-5-7;1-2-3-4-13-8(11)7(10)6(5-9)12-13/h1-5H,12-13H2;2-4,10-11H2,1H3
InChIKeyAUVZWOHXZSECGK-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.63
Rot. Bonds4

About 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile

4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile (PubChem CID 157237924) has the molecular formula C18H22N10 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile
PubChem CID157237924
Molecular FormulaC18H22N10
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile
SMILESCCCCn1nc(C#N)c(N)c1N.N#Cc1nn(-c2ccccc2)c(N)c1N
InChIInChI=1S/C10H9N5.C8H13N5/c11-6-8-9(12)10(13)15(14-8)7-4-2-1-3-5-7;1-2-3-4-13-8(11)7(10)6(5-9)12-13/h1-5H,12-13H2;2-4,10-11H2,1H3
InChIKeyAUVZWOHXZSECGK-UHFFFAOYSA-N
XLogP1.63
TPSA187.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile?
The IUPAC name of 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile (CID 157237924) is 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile.
What is the SMILES notation for 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile?
The canonical SMILES for 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile is CCCCn1nc(C#N)c(N)c1N.N#Cc1nn(-c2ccccc2)c(N)c1N.
What is the InChIKey of 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile?
The InChIKey is AUVZWOHXZSECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5.C8H13N5/c11-6-8-9(12)10(13)15(14-8)7-4-2-1-3-5-7;1-2-3-4-13-8(11)7(10)6(5-9)12-13/h1-5H,12-13H2;2-4,10-11H2,1H3.
What are the key properties of 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile?
4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile has a molecular weight of 378.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile is sourced from PubChem (CID 157237924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).