N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide

C18H21ClN4O4S — CID 58308245

IUPACN-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21ClN4O4S/c1-11(24)21-14-7-6-12(17(25)13-10-20-23(2)18(13)26)15(19)16(14)22-28(27)8-4-3-5-9-28/h6-7,10,20H,3-5,8-9H2,1-2H3,(H,21,24)
InChIKeyGYYWUXFBYPJYAW-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.84
Rot. Bonds4

About N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide

N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide (PubChem CID 58308245) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide
PubChem CID58308245
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC NameN-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21ClN4O4S/c1-11(24)21-14-7-6-12(17(25)13-10-20-23(2)18(13)26)15(19)16(14)22-28(27)8-4-3-5-9-28/h6-7,10,20H,3-5,8-9H2,1-2H3,(H,21,24)
InChIKeyGYYWUXFBYPJYAW-UHFFFAOYSA-N
XLogP2.84
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide (CID 58308245) is N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide?
The InChIKey is GYYWUXFBYPJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-11(24)21-14-7-6-12(17(25)13-10-20-23(2)18(13)26)15(19)16(14)22-28(27)8-4-3-5-9-28/h6-7,10,20H,3-5,8-9H2,1-2H3,(H,21,24).
What are the key properties of N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide?
N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]acetamide is sourced from PubChem (CID 58308245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).