N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C20H25N7S — CID 111033835

IUPACN'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1nn(-c2ccccc2)c(C)c1C/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H25N7S/c1-15-18(16(2)27(24-15)17-6-4-3-5-7-17)14-23-19(21)25-9-11-26(12-10-25)20-22-8-13-28-20/h3-8,13H,9-12,14H2,1-2H3,(H2,21,23)
InChIKeyGSOLBSWBHJWHKX-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.58
Rot. Bonds4

About N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111033835) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111033835
Molecular FormulaC20H25N7S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC NameN'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCc1nn(-c2ccccc2)c(C)c1C/N=C(\N)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H25N7S/c1-15-18(16(2)27(24-15)17-6-4-3-5-7-17)14-23-19(21)25-9-11-26(12-10-25)20-22-8-13-28-20/h3-8,13H,9-12,14H2,1-2H3,(H2,21,23)
InChIKeyGSOLBSWBHJWHKX-UHFFFAOYSA-N
XLogP2.58
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111033835) is N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is Cc1nn(-c2ccccc2)c(C)c1C/N=C(\N)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is GSOLBSWBHJWHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7S/c1-15-18(16(2)27(24-15)17-6-4-3-5-7-17)14-23-19(21)25-9-11-26(12-10-25)20-22-8-13-28-20/h3-8,13H,9-12,14H2,1-2H3,(H2,21,23).
What are the key properties of N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 395.54 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111033835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).