N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

C18H20FN7O4S — CID 51133711

IUPACN-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nn(C)c(-n2cncn2)c1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20FN7O4S/c1-12-16(18(24(2)23-12)26-11-20-10-21-26)22-17(27)13-3-4-14(19)15(9-13)31(28,29)25-5-7-30-8-6-25/h3-4,9-11H,5-8H2,1-2H3,(H,22,27)
InChIKeyXEWKZYKDPMEQHN-UHFFFAOYSA-N
MW449.47 g/mol
LogP0.72
Rot. Bonds5

About N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide

N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 51133711) has the molecular formula C18H20FN7O4S and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID51133711
Molecular FormulaC18H20FN7O4S
Molecular Weight449.47 g/mol
Exact Mass449.13
IUPAC NameN-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nn(C)c(-n2cncn2)c1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20FN7O4S/c1-12-16(18(24(2)23-12)26-11-20-10-21-26)22-17(27)13-3-4-14(19)15(9-13)31(28,29)25-5-7-30-8-6-25/h3-4,9-11H,5-8H2,1-2H3,(H,22,27)
InChIKeyXEWKZYKDPMEQHN-UHFFFAOYSA-N
XLogP0.72
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2161635
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CID 2669419
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 24673153
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
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4-fluoro-3-morpholin-4-ylsulfonyl-N-(1-phenylpyrazol-3-yl)benzamide
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CID 8894997
N'-(4-tert-butylbenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24634964
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CID 3900214

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 51133711) is N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is Cc1nn(C)c(-n2cncn2)c1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is XEWKZYKDPMEQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O4S/c1-12-16(18(24(2)23-12)26-11-20-10-21-26)22-17(27)13-3-4-14(19)15(9-13)31(28,29)25-5-7-30-8-6-25/h3-4,9-11H,5-8H2,1-2H3,(H,22,27).
What are the key properties of N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 449.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 51133711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).