4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

C14H14ClN5O3S — CID 4096657

IUPAC4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H14ClN5O3S/c1-3-19-12(10(15)7-16-19)13(21)18-14(24)17-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,24)
InChIKeyMBQTWFDNWYMKTA-UHFFFAOYSA-N
MW367.82 g/mol
LogP2.90
Rot. Bonds4

About 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 4096657) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID4096657
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC Name4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H14ClN5O3S/c1-3-19-12(10(15)7-16-19)13(21)18-14(24)17-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,24)
InChIKeyMBQTWFDNWYMKTA-UHFFFAOYSA-N
XLogP2.90
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.90
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-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (CID 4096657) is 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is MBQTWFDNWYMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c1-3-19-12(10(15)7-16-19)13(21)18-14(24)17-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,17,18,21,24).
What are the key properties of 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide has a molecular weight of 367.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 4096657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).