4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

C14H14ClN5O3S — CID 1227853

IUPAC4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24)
InChIKeyQYBAUPOSVYDHDN-UHFFFAOYSA-N
MW367.82 g/mol
LogP2.73
Rot. Bonds3

About 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 1227853) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID1227853
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC Name4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C14H14ClN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24)
InChIKeyQYBAUPOSVYDHDN-UHFFFAOYSA-N
XLogP2.73
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.73
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-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (CID 1227853) is 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is QYBAUPOSVYDHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24).
What are the key properties of 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide has a molecular weight of 367.82 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 1227853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).