N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine

C16H24ClN5O2S — CID 71879769

IUPACN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(C(C)C)nn(C)c2Cl)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H24ClN5O2S/c1-10(2)15-13(16(17)21(4)20-15)8-18-14-7-11(3)19-22(14)12-5-6-25(23,24)9-12/h7,10,12,18H,5-6,8-9H2,1-4H3
InChIKeyVUXIMBQMZMIBGP-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.67
Rot. Bonds5

About N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine

N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine (PubChem CID 71879769) has the molecular formula C16H24ClN5O2S and a molecular weight of 385.92 g/mol. Its IUPAC name is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
PubChem CID71879769
Molecular FormulaC16H24ClN5O2S
Molecular Weight385.92 g/mol
Exact Mass385.13
IUPAC NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(C(C)C)nn(C)c2Cl)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H24ClN5O2S/c1-10(2)15-13(16(17)21(4)20-15)8-18-14-7-11(3)19-22(14)12-5-6-25(23,24)9-12/h7,10,12,18H,5-6,8-9H2,1-4H3
InChIKeyVUXIMBQMZMIBGP-UHFFFAOYSA-N
XLogP2.67
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine (CID 71879769) is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine.
What is the SMILES notation for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The canonical SMILES for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine is Cc1cc(NCc2c(C(C)C)nn(C)c2Cl)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
The InChIKey is VUXIMBQMZMIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O2S/c1-10(2)15-13(16(17)21(4)20-15)8-18-14-7-11(3)19-22(14)12-5-6-25(23,24)9-12/h7,10,12,18H,5-6,8-9H2,1-4H3.
What are the key properties of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine?
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine has a molecular weight of 385.92 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine is sourced from PubChem (CID 71879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).