2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile

C13H11N5O — CID 682863

IUPAC2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N
InChIInChI=1S/C13H11N5O/c1-8-11(13(19)18-17-8)12(10(6-14)7-15)9-2-4-16-5-3-9/h2-5,10,12H,1H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyBBQWABYEYZJCQD-LBPRGKRZSA-N
MW253.26 g/mol
LogP1.20
Rot. Bonds3

About 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile

2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile (PubChem CID 682863) has the molecular formula C13H11N5O and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile
PubChem CID682863
Molecular FormulaC13H11N5O
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N
InChIInChI=1S/C13H11N5O/c1-8-11(13(19)18-17-8)12(10(6-14)7-15)9-2-4-16-5-3-9/h2-5,10,12H,1H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyBBQWABYEYZJCQD-LBPRGKRZSA-N
XLogP1.20
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile?
The IUPAC name of 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile (CID 682863) is 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile?
The canonical SMILES for 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile is Cc1[nH][nH]c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N.
What is the InChIKey of 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile?
The InChIKey is BBQWABYEYZJCQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11N5O/c1-8-11(13(19)18-17-8)12(10(6-14)7-15)9-2-4-16-5-3-9/h2-5,10,12H,1H3,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile?
2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile has a molecular weight of 253.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile is sourced from PubChem (CID 682863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).