N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide

C12H14N4OS — CID 79531033

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESNc1[nH]ncc1CNC(=O)CSc1ccccc1
InChIInChI=1S/C12H14N4OS/c13-12-9(7-15-16-12)6-14-11(17)8-18-10-4-2-1-3-5-10/h1-5,7H,6,8H2,(H,14,17)(H3,13,15,16)
InChIKeyBNIUXCXVYQKFSP-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.40
Rot. Bonds5

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide (PubChem CID 79531033) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide
PubChem CID79531033
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide
SMILESNc1[nH]ncc1CNC(=O)CSc1ccccc1
InChIInChI=1S/C12H14N4OS/c13-12-9(7-15-16-12)6-14-11(17)8-18-10-4-2-1-3-5-10/h1-5,7H,6,8H2,(H,14,17)(H3,13,15,16)
InChIKeyBNIUXCXVYQKFSP-UHFFFAOYSA-N
XLogP1.40
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide (CID 79531033) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide is Nc1[nH]ncc1CNC(=O)CSc1ccccc1.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is BNIUXCXVYQKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-12-9(7-15-16-12)6-14-11(17)8-18-10-4-2-1-3-5-10/h1-5,7H,6,8H2,(H,14,17)(H3,13,15,16).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 262.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 79531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).