4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid

C15H17N7O2 — CID 155227543

IUPAC4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)O
InChIInChI=1S/C15H17N7O2/c1-10-8-21(3-4-22(10)15(23)24)14-17-6-11(5-16)13(19-14)12-7-18-20(2)9-12/h6-7,9-10H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyDOSQPNBYSGFTIH-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.94
Rot. Bonds2

About 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid

4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 155227543) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
PubChem CID155227543
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)O
InChIInChI=1S/C15H17N7O2/c1-10-8-21(3-4-22(10)15(23)24)14-17-6-11(5-16)13(19-14)12-7-18-20(2)9-12/h6-7,9-10H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyDOSQPNBYSGFTIH-UHFFFAOYSA-N
XLogP0.94
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid (CID 155227543) is 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)O.
What is the InChIKey of 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is DOSQPNBYSGFTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-10-8-21(3-4-22(10)15(23)24)14-17-6-11(5-16)13(19-14)12-7-18-20(2)9-12/h6-7,9-10H,3-4,8H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid?
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 327.35 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 155227543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).