2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine

C13H16ClN5 — CID 22308341

IUPAC2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESClc1nccc(N2CCC(Cn3cccn3)CC2)n1
InChIInChI=1S/C13H16ClN5/c14-13-15-6-2-12(17-13)18-8-3-11(4-9-18)10-19-7-1-5-16-19/h1-2,5-7,11H,3-4,8-10H2
InChIKeyXPUFWTXCSVAPAP-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.24
Rot. Bonds3

About 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine

2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine (PubChem CID 22308341) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
PubChem CID22308341
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESClc1nccc(N2CCC(Cn3cccn3)CC2)n1
InChIInChI=1S/C13H16ClN5/c14-13-15-6-2-12(17-13)18-8-3-11(4-9-18)10-19-7-1-5-16-19/h1-2,5-7,11H,3-4,8-10H2
InChIKeyXPUFWTXCSVAPAP-UHFFFAOYSA-N
XLogP2.24
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine (CID 22308341) is 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine is Clc1nccc(N2CCC(Cn3cccn3)CC2)n1.
What is the InChIKey of 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
The InChIKey is XPUFWTXCSVAPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c14-13-15-6-2-12(17-13)18-8-3-11(4-9-18)10-19-7-1-5-16-19/h1-2,5-7,11H,3-4,8-10H2.
What are the key properties of 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine?
2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine has a molecular weight of 277.76 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 22308341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).