3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide

C18H20ClN5O5 — CID 163331656

IUPAC3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1Cl.CN(C)C=O
InChIInChI=1S/C15H13ClN4O4.C3H7NO/c1-20(2)14(22)9-4-3-8(7-10(9)16)19-13(21)11-12(15(23)24)18-6-5-17-11;1-4(2)3-5/h3-7H,1-2H3,(H,19,21)(H,23,24);3H,1-2H3
InChIKeyKLCSSOHIJUUIJI-UHFFFAOYSA-N
MW421.84 g/mol
LogP1.49
Rot. Bonds5

About 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide

3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide (PubChem CID 163331656) has the molecular formula C18H20ClN5O5 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide
PubChem CID163331656
Molecular FormulaC18H20ClN5O5
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC Name3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide
SMILESCN(C)C(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1Cl.CN(C)C=O
InChIInChI=1S/C15H13ClN4O4.C3H7NO/c1-20(2)14(22)9-4-3-8(7-10(9)16)19-13(21)11-12(15(23)24)18-6-5-17-11;1-4(2)3-5/h3-7H,1-2H3,(H,19,21)(H,23,24);3H,1-2H3
InChIKeyKLCSSOHIJUUIJI-UHFFFAOYSA-N
XLogP1.49
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(4-carbamoyl-3-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762366
3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270975
3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762340
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]furan-2-carboxamide
CID 47385052
3-[(6-chloro-3-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39353282
2-[(3,4-dichlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270655
N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866916
3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 56763357
3-[(6-acetamido-3-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
CID 2813206
3-[(3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 739737
3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 39044412
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide?
The IUPAC name of 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide (CID 163331656) is 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide.
What is the SMILES notation for 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide?
The canonical SMILES for 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide is CN(C)C(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1Cl.CN(C)C=O.
What is the InChIKey of 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide?
The InChIKey is KLCSSOHIJUUIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4.C3H7NO/c1-20(2)14(22)9-4-3-8(7-10(9)16)19-13(21)11-12(15(23)24)18-6-5-17-11;1-4(2)3-5/h3-7H,1-2H3,(H,19,21)(H,23,24);3H,1-2H3.
What are the key properties of 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide?
3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide has a molecular weight of 421.84 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(dimethylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid;N,N-dimethylformamide is sourced from PubChem (CID 163331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).