(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C13H15ClN6O — CID 653135

IUPAC(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C13H15ClN6O/c1-18-9-10(14)11(17-18)12(21)19-5-7-20(8-6-19)13-15-3-2-4-16-13/h2-4,9H,5-8H2,1H3
InChIKeyGBJXIASPLYKFAF-UHFFFAOYSA-N
MW306.76 g/mol
LogP0.83
Rot. Bonds2

About (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 653135) has the molecular formula C13H15ClN6O and a molecular weight of 306.76 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID653135
Molecular FormulaC13H15ClN6O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C13H15ClN6O/c1-18-9-10(14)11(17-18)12(21)19-5-7-20(8-6-19)13-15-3-2-4-16-13/h2-4,9H,5-8H2,1H3
InChIKeyGBJXIASPLYKFAF-UHFFFAOYSA-N
XLogP0.83
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 653135) is (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GBJXIASPLYKFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O/c1-18-9-10(14)11(17-18)12(21)19-5-7-20(8-6-19)13-15-3-2-4-16-13/h2-4,9H,5-8H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 306.76 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 653135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).