N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide

C21H18ClN5OS — CID 112773350

IUPACN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN5OS/c1-14-20(29-25-23-14)21(28)26(2)12-16-13-27(18-6-4-3-5-7-18)24-19(16)15-8-10-17(22)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyMHKSLJSDYQNZSI-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.62
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide (PubChem CID 112773350) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide
PubChem CID112773350
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN5OS/c1-14-20(29-25-23-14)21(28)26(2)12-16-13-27(18-6-4-3-5-7-18)24-19(16)15-8-10-17(22)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyMHKSLJSDYQNZSI-UHFFFAOYSA-N
XLogP4.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29465073
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119688729
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide (CID 112773350) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide?
The InChIKey is MHKSLJSDYQNZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-14-20(29-25-23-14)21(28)26(2)12-16-13-27(18-6-4-3-5-7-18)24-19(16)15-8-10-17(22)11-9-15/h3-11,13H,12H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide?
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide is sourced from PubChem (CID 112773350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).