N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide

C12H10ClN5O4S — CID 3421067

IUPACN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])cc(Cl)c2O)n1
InChIInChI=1S/C12H10ClN5O4S/c1-17-3-2-8(16-17)11(20)15-12(23)14-9-5-6(18(21)22)4-7(13)10(9)19/h2-5,19H,1H3,(H2,14,15,20,23)
InChIKeyBCWYVFVVZGYTRP-UHFFFAOYSA-N
MW355.76 g/mol
LogP1.81
Rot. Bonds3

About N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide

N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide (PubChem CID 3421067) has the molecular formula C12H10ClN5O4S and a molecular weight of 355.76 g/mol. Its IUPAC name is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
PubChem CID3421067
Molecular FormulaC12H10ClN5O4S
Molecular Weight355.76 g/mol
Exact Mass355.01
IUPAC NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])cc(Cl)c2O)n1
InChIInChI=1S/C12H10ClN5O4S/c1-17-3-2-8(16-17)11(20)15-12(23)14-9-5-6(18(21)22)4-7(13)10(9)19/h2-5,19H,1H3,(H2,14,15,20,23)
InChIKeyBCWYVFVVZGYTRP-UHFFFAOYSA-N
XLogP1.81
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide
CID 3117880
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135933657
N-(4-chloro-3-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 103119634
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
1-methyl-N-[2-(4-nitroanilino)ethyl]pyrazole-3-carboxamide
CID 19578449
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide (CID 3421067) is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])cc(Cl)c2O)n1.
What is the InChIKey of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is BCWYVFVVZGYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O4S/c1-17-3-2-8(16-17)11(20)15-12(23)14-9-5-6(18(21)22)4-7(13)10(9)19/h2-5,19H,1H3,(H2,14,15,20,23).
What are the key properties of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 355.76 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3421067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).