2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine

C20H24FN5O2S — CID 71879768

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(C)nn(-c3ccc(F)cc3)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24FN5O2S/c1-13-10-20(26(23-13)18-8-9-29(27,28)12-18)22-11-19-14(2)24-25(15(19)3)17-6-4-16(21)5-7-17/h4-7,10,18,22H,8-9,11-12H2,1-3H3
InChIKeyKDLYLHDDACECMK-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.10
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine

2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine (PubChem CID 71879768) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
PubChem CID71879768
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine
SMILESCc1cc(NCc2c(C)nn(-c3ccc(F)cc3)c2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H24FN5O2S/c1-13-10-20(26(23-13)18-8-9-29(27,28)12-18)22-11-19-14(2)24-25(15(19)3)17-6-4-16(21)5-7-17/h4-7,10,18,22H,8-9,11-12H2,1-3H3
InChIKeyKDLYLHDDACECMK-UHFFFAOYSA-N
XLogP3.10
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879769
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
CID 55556810
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112805104
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 94193639
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine (CID 71879768) is 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine is Cc1cc(NCc2c(C)nn(-c3ccc(F)cc3)c2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine?
The InChIKey is KDLYLHDDACECMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-13-10-20(26(23-13)18-8-9-29(27,28)12-18)22-11-19-14(2)24-25(15(19)3)17-6-4-16(21)5-7-17/h4-7,10,18,22H,8-9,11-12H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine?
2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine has a molecular weight of 417.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-5-methylpyrazol-3-amine is sourced from PubChem (CID 71879768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).