5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C11H18N6 — CID 66024600

IUPAC5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCc2cnc[nH]2)c1N
InChIInChI=1S/C11H18N6/c1-7(2)17-11(10(12)8(3)16-17)14-5-9-4-13-6-15-9/h4,6-7,14H,5,12H2,1-3H3,(H,13,15)
InChIKeyCKRRLNRBERCLQQ-UHFFFAOYSA-N
MW234.31 g/mol
LogP1.69
Rot. Bonds4

About 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66024600) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID66024600
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCc2cnc[nH]2)c1N
InChIInChI=1S/C11H18N6/c1-7(2)17-11(10(12)8(3)16-17)14-5-9-4-13-6-15-9/h4,6-7,14H,5,12H2,1-3H3,(H,13,15)
InChIKeyCKRRLNRBERCLQQ-UHFFFAOYSA-N
XLogP1.69
TPSA84.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 66024600) is 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCc2cnc[nH]2)c1N.
What is the InChIKey of 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is CKRRLNRBERCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-7(2)17-11(10(12)8(3)16-17)14-5-9-4-13-6-15-9/h4,6-7,14H,5,12H2,1-3H3,(H,13,15).
What are the key properties of 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 234.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1H-imidazol-5-ylmethyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66024600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).