N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

C16H18FN3O3S — CID 118763156

IUPACN-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C16H18FN3O3S/c17-13-4-2-1-3-12(13)14-9-15(20-19-14)16(21)18-10-11-5-7-24(22,23)8-6-11/h1-4,9,11H,5-8,10H2,(H,18,21)(H,19,20)
InChIKeyCOYMANAXVMRIGQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.77
Rot. Bonds4

About N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 118763156) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID118763156
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C16H18FN3O3S/c17-13-4-2-1-3-12(13)14-9-15(20-19-14)16(21)18-10-11-5-7-24(22,23)8-6-11/h1-4,9,11H,5-8,10H2,(H,18,21)(H,19,20)
InChIKeyCOYMANAXVMRIGQ-UHFFFAOYSA-N
XLogP1.77
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(cyclopropylmethyl)-3-(1H-indol-3-yl)-1H-pyrazole-5-carboxamide
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N-(1-carbamoylcyclopentyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
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CID 110164943
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
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N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
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N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
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N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
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N-[(1,1-dioxothiolan-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 56890807
N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 118763156) is N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NCC1CCS(=O)(=O)CC1)c1cc(-c2ccccc2F)n[nH]1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is COYMANAXVMRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-13-4-2-1-3-12(13)14-9-15(20-19-14)16(21)18-10-11-5-7-24(22,23)8-6-11/h1-4,9,11H,5-8,10H2,(H,18,21)(H,19,20).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118763156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).