2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid

C12H21N5O4S — CID 90272210

IUPAC2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid
SMILESCS(=O)(=O)N1CCC(c2cc(N)n(CCNC(=O)O)n2)CC1
InChIInChI=1S/C12H21N5O4S/c1-22(20,21)16-5-2-9(3-6-16)10-8-11(13)17(15-10)7-4-14-12(18)19/h8-9,14H,2-7,13H2,1H3,(H,18,19)
InChIKeyHXROMVSSDIMWNR-UHFFFAOYSA-N
MW331.40 g/mol
LogP-0.13
Rot. Bonds5

About 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid

2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid (PubChem CID 90272210) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid
PubChem CID90272210
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC Name2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid
SMILESCS(=O)(=O)N1CCC(c2cc(N)n(CCNC(=O)O)n2)CC1
InChIInChI=1S/C12H21N5O4S/c1-22(20,21)16-5-2-9(3-6-16)10-8-11(13)17(15-10)7-4-14-12(18)19/h8-9,14H,2-7,13H2,1H3,(H,18,19)
InChIKeyHXROMVSSDIMWNR-UHFFFAOYSA-N
XLogP-0.13
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 90275559
CID 90275559
CID 123407370
CID 123407370
CID 123756974
CID 123756974

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid (CID 90272210) is 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid is CS(=O)(=O)N1CCC(c2cc(N)n(CCNC(=O)O)n2)CC1.
What is the InChIKey of 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid?
The InChIKey is HXROMVSSDIMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-22(20,21)16-5-2-9(3-6-16)10-8-11(13)17(15-10)7-4-14-12(18)19/h8-9,14H,2-7,13H2,1H3,(H,18,19).
What are the key properties of 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid?
2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid has a molecular weight of 331.40 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 90272210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).