N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide

C19H25N5O2S — CID 3274639

IUPACN-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C19H25N5O2S/c1-15-17(14-21-24(15)16-8-4-3-5-9-16)18(25)22-11-7-12-23(22)19(27)20-10-6-13-26-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,27)
InChIKeyRNLISPUVKRASSX-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.15
Rot. Bonds6

About N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide

N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide (PubChem CID 3274639) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
PubChem CID3274639
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C19H25N5O2S/c1-15-17(14-21-24(15)16-8-4-3-5-9-16)18(25)22-11-7-12-23(22)19(27)20-10-6-13-26-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,27)
InChIKeyRNLISPUVKRASSX-UHFFFAOYSA-N
XLogP2.15
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3565251
N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791814
1-(4-bromophenyl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
CID 32651721
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-3-prop-2-enoxypropan-1-one
CID 3721584
(2-ethyl-5-methylpyrazol-3-yl)-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]methanone
CID 4999829
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
5-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 38769023
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55581996
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23849558
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide (CID 3274639) is N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide is COCCCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide?
The InChIKey is RNLISPUVKRASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-15-17(14-21-24(15)16-8-4-3-5-9-16)18(25)22-11-7-12-23(22)19(27)20-10-6-13-26-2/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,27).
What are the key properties of N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide?
N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3274639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).