4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

C12H19N3O4S — CID 99938873

IUPAC4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2cn[nH]c2C(=O)O)C1
InChIInChI=1S/C12H19N3O4S/c1-20(18,19)8-9-3-2-4-15(6-9)7-10-5-13-14-11(10)12(16)17/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyAXFQUDVDTTVHAG-VIFPVBQESA-N
MW301.37 g/mol
LogP0.36
Rot. Bonds5

About 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 99938873) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID99938873
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2cn[nH]c2C(=O)O)C1
InChIInChI=1S/C12H19N3O4S/c1-20(18,19)8-9-3-2-4-15(6-9)7-10-5-13-14-11(10)12(16)17/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyAXFQUDVDTTVHAG-VIFPVBQESA-N
XLogP0.36
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798
4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95539403
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132359
4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 138386727
(3S)-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
CID 39221504
2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 167746759
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
6,8-dimethyl-3-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 99931813

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid (CID 99938873) is 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is CS(=O)(=O)C[C@H]1CCCN(Cc2cn[nH]c2C(=O)O)C1.
What is the InChIKey of 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is AXFQUDVDTTVHAG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-20(18,19)8-9-3-2-4-15(6-9)7-10-5-13-14-11(10)12(16)17/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 99938873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).