5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide

C16H18Cl2N4O3S — CID 166371703

IUPAC5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
SMILESCCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)NCc1ncccc1Cl
InChIInChI=1S/C16H18Cl2N4O3S/c1-2-12-14(16(23)20-8-13-11(17)4-3-6-19-13)15(18)22(21-12)10-5-7-26(24,25)9-10/h3-4,6,10H,2,5,7-9H2,1H3,(H,20,23)
InChIKeyDKRPLNUBLPYJOB-UHFFFAOYSA-N
MW417.32 g/mol
LogP2.44
Rot. Bonds5

About 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide

5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide (PubChem CID 166371703) has the molecular formula C16H18Cl2N4O3S and a molecular weight of 417.32 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
PubChem CID166371703
Molecular FormulaC16H18Cl2N4O3S
Molecular Weight417.32 g/mol
Exact Mass416.05
IUPAC Name5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
SMILESCCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)NCc1ncccc1Cl
InChIInChI=1S/C16H18Cl2N4O3S/c1-2-12-14(16(23)20-8-13-11(17)4-3-6-19-13)15(18)22(21-12)10-5-7-26(24,25)9-10/h3-4,6,10H,2,5,7-9H2,1H3,(H,20,23)
InChIKeyDKRPLNUBLPYJOB-UHFFFAOYSA-N
XLogP2.44
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
N-[(3-chloro-2-pyridinyl)methyl]-4-methyl-6-(oxan-4-yl)-2-oxopyran-3-carboxamide
CID 170505961
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
1-cyclopentyl-N-[(3,5-dichloro-4-pyridinyl)methyl]-3-ethylindazole-6-carboxamide
CID 140998605
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 25498955

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide (CID 166371703) is 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide is CCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)NCc1ncccc1Cl.
What is the InChIKey of 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide?
The InChIKey is DKRPLNUBLPYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3S/c1-2-12-14(16(23)20-8-13-11(17)4-3-6-19-13)15(18)22(21-12)10-5-7-26(24,25)9-10/h3-4,6,10H,2,5,7-9H2,1H3,(H,20,23).
What are the key properties of 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide?
5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide has a molecular weight of 417.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 166371703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).