4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide

C15H16ClN5O3S — CID 5059818

IUPAC4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN5O3S/c1-4-20-13(10(16)7-17-20)14(22)19-15(25)18-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,18,19,22,25)
InChIKeyPGLDBNZKBZUTOW-UHFFFAOYSA-N
MW381.85 g/mol
LogP3.21
Rot. Bonds4

About 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide

4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide (PubChem CID 5059818) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide
PubChem CID5059818
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN5O3S/c1-4-20-13(10(16)7-17-20)14(22)19-15(25)18-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,18,19,22,25)
InChIKeyPGLDBNZKBZUTOW-UHFFFAOYSA-N
XLogP3.21
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide (CID 5059818) is 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is PGLDBNZKBZUTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-4-20-13(10(16)7-17-20)14(22)19-15(25)18-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,18,19,22,25).
What are the key properties of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide?
4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 381.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 5059818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).