tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate

C9H15N3O2S — CID 20624459

IUPACtert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CS
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)11-7-6(5-15)4-10-12-7/h4,15H,5H2,1-3H3,(H2,10,11,12,13)
InChIKeyNLCZLRGCAQKYEC-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate

tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate (PubChem CID 20624459) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate
PubChem CID20624459
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Nametert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CS
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)11-7-6(5-15)4-10-12-7/h4,15H,5H2,1-3H3,(H2,10,11,12,13)
InChIKeyNLCZLRGCAQKYEC-UHFFFAOYSA-N
XLogP2.19
TPSA67.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate (CID 20624459) is tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1CS.
What is the InChIKey of tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate?
The InChIKey is NLCZLRGCAQKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)11-7-6(5-15)4-10-12-7/h4,15H,5H2,1-3H3,(H2,10,11,12,13).
What are the key properties of tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate has a molecular weight of 229.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(sulfanylmethyl)-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 20624459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).