1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid

C15H24N4O6S — CID 171794568

IUPAC1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1C(=O)O
InChIInChI=1S/C15H24N4O6S/c1-15(2,3)25-14(22)17-10-5-7-19(8-6-10)26(23,24)11-9-16-18(4)12(11)13(20)21/h9-10H,5-8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyDVAKIDVTWANYCB-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.80
Rot. Bonds4

About 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid

1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid (PubChem CID 171794568) has the molecular formula C15H24N4O6S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid
PubChem CID171794568
Molecular FormulaC15H24N4O6S
Molecular Weight388.45 g/mol
Exact Mass388.14
IUPAC Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1C(=O)O
InChIInChI=1S/C15H24N4O6S/c1-15(2,3)25-14(22)17-10-5-7-19(8-6-10)26(23,24)11-9-16-18(4)12(11)13(20)21/h9-10H,5-8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyDVAKIDVTWANYCB-UHFFFAOYSA-N
XLogP0.80
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
CID 176668297
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[1-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperidin-4-yl]carbamate
CID 55868607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid (CID 171794568) is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid?
The InChIKey is DVAKIDVTWANYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O6S/c1-15(2,3)25-14(22)17-10-5-7-19(8-6-10)26(23,24)11-9-16-18(4)12(11)13(20)21/h9-10H,5-8H2,1-4H3,(H,17,22)(H,20,21).
What are the key properties of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid?
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 171794568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).