N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide

C17H17IN6O2S — CID 5060813

IUPACN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=S)NC(=O)c2c(I)cnn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H17IN6O2S/c1-10-13(16(26)24(23(10)3)11-7-5-4-6-8-11)20-17(27)21-15(25)14-12(18)9-19-22(14)2/h4-9H,1-3H3,(H2,20,21,25,27)
InChIKeyNOFKPVFUVRGRCD-UHFFFAOYSA-N
MW496.33 g/mol
LogP1.95
Rot. Bonds3

About N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 5060813) has the molecular formula C17H17IN6O2S and a molecular weight of 496.33 g/mol. Its IUPAC name is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID5060813
Molecular FormulaC17H17IN6O2S
Molecular Weight496.33 g/mol
Exact Mass496.02
IUPAC NameN-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=S)NC(=O)c2c(I)cnn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H17IN6O2S/c1-10-13(16(26)24(23(10)3)11-7-5-4-6-8-11)20-17(27)21-15(25)14-12(18)9-19-22(14)2/h4-9H,1-3H3,(H2,20,21,25,27)
InChIKeyNOFKPVFUVRGRCD-UHFFFAOYSA-N
XLogP1.95
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
5-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylpyrazole-4-carboxamide
CID 110452089
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 35864182
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 5060813) is N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide is Cc1c(NC(=S)NC(=O)c2c(I)cnn2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is NOFKPVFUVRGRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN6O2S/c1-10-13(16(26)24(23(10)3)11-7-5-4-6-8-11)20-17(27)21-15(25)14-12(18)9-19-22(14)2/h4-9H,1-3H3,(H2,20,21,25,27).
What are the key properties of N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 496.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 5060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).