N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide

C19H19N5O3S — CID 47781441

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(-c3ccccc3)nc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H19N5O3S/c1-13-9-17(24(23-13)16-7-8-28(26,27)12-16)22-19(25)15-10-20-18(21-11-15)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H,22,25)
InChIKeyLZNORPHCNCCOOL-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.26
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 47781441) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
PubChem CID47781441
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(-c3ccccc3)nc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H19N5O3S/c1-13-9-17(24(23-13)16-7-8-28(26,27)12-16)22-19(25)15-10-20-18(21-11-15)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H,22,25)
InChIKeyLZNORPHCNCCOOL-UHFFFAOYSA-N
XLogP2.26
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide (CID 47781441) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide is Cc1cc(NC(=O)c2cnc(-c3ccccc3)nc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is LZNORPHCNCCOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13-9-17(24(23-13)16-7-8-28(26,27)12-16)22-19(25)15-10-20-18(21-11-15)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12H2,1H3,(H,22,25).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 47781441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).