[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate

C21H29N3O5S — CID 170451325

IUPAC[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
SMILESCC(C)(C)n1nc(C2CCC(OS(C)(=O)=O)C2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O5S/c1-21(2,3)24-19(22-20(25)28-14-15-8-6-5-7-9-15)13-18(23-24)16-10-11-17(12-16)29-30(4,26)27/h5-9,13,16-17H,10-12,14H2,1-4H3,(H,22,25)
InChIKeyYDLYPLBCCCCXBY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.00
Rot. Bonds6

About [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate

[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate (PubChem CID 170451325) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate.

Molecular Properties

Compound Name[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
PubChem CID170451325
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
SMILESCC(C)(C)n1nc(C2CCC(OS(C)(=O)=O)C2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O5S/c1-21(2,3)24-19(22-20(25)28-14-15-8-6-5-7-9-15)13-18(23-24)16-10-11-17(12-16)29-30(4,26)27/h5-9,13,16-17H,10-12,14H2,1-4H3,(H,22,25)
InChIKeyYDLYPLBCCCCXBY-UHFFFAOYSA-N
XLogP4.00
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
CID 169142417
benzyl N-[1-tert-butyl-3-[(1R,3R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]pyrazol-5-yl]carbamate
CID 164880088
benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
CID 164880400
benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
CID 177305912
CID 176998152
CID 176998152
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170982922
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate
CID 129277185
benzyl N-(7-cyclopropyl-2-methylindazol-3-yl)carbamate
CID 175556452
N-(3-cyclopentyl-1-methylpyrazol-5-yl)-2-phenylacetamide
CID 134799695

Frequently Asked Questions

What is the IUPAC name of [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate?
The IUPAC name of [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate (CID 170451325) is [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate.
What is the SMILES notation for [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate?
The canonical SMILES for [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate is CC(C)(C)n1nc(C2CCC(OS(C)(=O)=O)C2)cc1NC(=O)OCc1ccccc1.
What is the InChIKey of [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate?
The InChIKey is YDLYPLBCCCCXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-21(2,3)24-19(22-20(25)28-14-15-8-6-5-7-9-15)13-18(23-24)16-10-11-17(12-16)29-30(4,26)27/h5-9,13,16-17H,10-12,14H2,1-4H3,(H,22,25).
What are the key properties of [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate?
[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate has a molecular weight of 435.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate is sourced from PubChem (CID 170451325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).