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

C12H20ClN3O2S — CID 47271585

IUPACN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)c1nn(C)c(Cl)c1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClN3O2S/c1-8(2)11-10(12(13)16(3)15-11)6-14-9-4-5-19(17,18)7-9/h8-9,14H,4-7H2,1-3H3
InChIKeyRTLAQVHHFDHXJP-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.47
Rot. Bonds4

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

N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 47271585) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID47271585
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)c1nn(C)c(Cl)c1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20ClN3O2S/c1-8(2)11-10(12(13)16(3)15-11)6-14-9-4-5-19(17,18)7-9/h8-9,14H,4-7H2,1-3H3
InChIKeyRTLAQVHHFDHXJP-UHFFFAOYSA-N
XLogP1.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 47271585) is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is CC(C)c1nn(C)c(Cl)c1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is RTLAQVHHFDHXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-8(2)11-10(12(13)16(3)15-11)6-14-9-4-5-19(17,18)7-9/h8-9,14H,4-7H2,1-3H3.
What are the key properties of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 305.83 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 47271585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).