3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide

C23H23Cl2N5O — CID 23530948

IUPAC3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(=O)N2CCC(c3cc(-c4cccc(Cl)c4Cl)n[nH]3)CC2)c1
InChIInChI=1S/C23H23Cl2N5O/c24-18-6-2-5-17(22(18)25)20-13-19(28-29-20)15-7-9-30(10-8-15)21(31)12-14-3-1-4-16(11-14)23(26)27/h1-6,11,13,15H,7-10,12H2,(H3,26,27)(H,28,29)
InChIKeyIIWDLWQOEZASNU-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.62
Rot. Bonds5

About 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide

3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide (PubChem CID 23530948) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide
PubChem CID23530948
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(=O)N2CCC(c3cc(-c4cccc(Cl)c4Cl)n[nH]3)CC2)c1
InChIInChI=1S/C23H23Cl2N5O/c24-18-6-2-5-17(22(18)25)20-13-19(28-29-20)15-7-9-30(10-8-15)21(31)12-14-3-1-4-16(11-14)23(26)27/h1-6,11,13,15H,7-10,12H2,(H3,26,27)(H,28,29)
InChIKeyIIWDLWQOEZASNU-UHFFFAOYSA-N
XLogP4.62
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 56716669
1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 138808918
[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 77085432
[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 56720560
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-N-[(3S)-oxolan-3-yl]piperidine-1-carboxamide
CID 126429602
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
1-[(2,6-dichlorophenyl)methyl]-4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)piperidine
CID 4318406
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
4-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 131941434
1-[2-(3-aminophenyl)acetyl]piperidine-4-carboxamide
CID 28711990
N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256631

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide (CID 23530948) is 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(=O)N2CCC(c3cc(-c4cccc(Cl)c4Cl)n[nH]3)CC2)c1.
What is the InChIKey of 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The InChIKey is IIWDLWQOEZASNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c24-18-6-2-5-17(22(18)25)20-13-19(28-29-20)15-7-9-30(10-8-15)21(31)12-14-3-1-4-16(11-14)23(26)27/h1-6,11,13,15H,7-10,12H2,(H3,26,27)(H,28,29).
What are the key properties of 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide?
3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide has a molecular weight of 456.38 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide is sourced from PubChem (CID 23530948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).