4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine

C14H19N5O2S — CID 125021083

IUPAC4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(c2ccncn2)C1
InChIInChI=1S/C14H19N5O2S/c1-22(20,21)13-8-17-18-12(13)7-11-3-2-6-19(9-11)14-4-5-15-10-16-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyYHGKSMSUUBVEFG-LLVKDONJSA-N
MW321.41 g/mol
LogP1.06
Rot. Bonds4

About 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine

4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine (PubChem CID 125021083) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine
PubChem CID125021083
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(c2ccncn2)C1
InChIInChI=1S/C14H19N5O2S/c1-22(20,21)13-8-17-18-12(13)7-11-3-2-6-19(9-11)14-4-5-15-10-16-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyYHGKSMSUUBVEFG-LLVKDONJSA-N
XLogP1.06
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine (CID 125021083) is 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(c2ccncn2)C1.
What is the InChIKey of 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine?
The InChIKey is YHGKSMSUUBVEFG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-22(20,21)13-8-17-18-12(13)7-11-3-2-6-19(9-11)14-4-5-15-10-16-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine?
4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine has a molecular weight of 321.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 125021083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).