4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile

C13H13N5O — CID 112528470

IUPAC4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile
SMILESCc1nn(C(=O)c2ccnc(C#N)c2)c(C)c1CN
InChIInChI=1S/C13H13N5O/c1-8-12(7-15)9(2)18(17-8)13(19)10-3-4-16-11(5-10)6-14/h3-5H,7,15H2,1-2H3
InChIKeyCOSPSKDUBMLCKH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.91
Rot. Bonds2

About 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile

4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 112528470) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile
PubChem CID112528470
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile
SMILESCc1nn(C(=O)c2ccnc(C#N)c2)c(C)c1CN
InChIInChI=1S/C13H13N5O/c1-8-12(7-15)9(2)18(17-8)13(19)10-3-4-16-11(5-10)6-14/h3-5H,7,15H2,1-2H3
InChIKeyCOSPSKDUBMLCKH-UHFFFAOYSA-N
XLogP0.91
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile (CID 112528470) is 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile is Cc1nn(C(=O)c2ccnc(C#N)c2)c(C)c1CN.
What is the InChIKey of 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is COSPSKDUBMLCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-12(7-15)9(2)18(17-8)13(19)10-3-4-16-11(5-10)6-14/h3-5H,7,15H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile?
4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3,5-dimethylpyrazole-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 112528470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).