1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide

C19H20Cl2F3N5O2 — CID 76615859

IUPAC1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=NO)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2F3N5O2/c1-11-15(21)16(19(22,23)24)26-29(11)10-14(30)28-8-6-18(7-9-28,17(25)27-31)12-2-4-13(20)5-3-12/h2-5,31H,6-10H2,1H3,(H2,25,27)
InChIKeyWXIHEJIGMZWQJF-UHFFFAOYSA-N
MW478.30 g/mol
LogP3.82
Rot. Bonds4

About 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide (PubChem CID 76615859) has the molecular formula C19H20Cl2F3N5O2 and a molecular weight of 478.30 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide
PubChem CID76615859
Molecular FormulaC19H20Cl2F3N5O2
Molecular Weight478.30 g/mol
Exact Mass477.09
IUPAC Name1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=NO)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2F3N5O2/c1-11-15(21)16(19(22,23)24)26-29(11)10-14(30)28-8-6-18(7-9-28,17(25)27-31)12-2-4-13(20)5-3-12/h2-5,31H,6-10H2,1H3,(H2,25,27)
InChIKeyWXIHEJIGMZWQJF-UHFFFAOYSA-N
XLogP3.82
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 21070993
CID 21070993
CID 24817177
CID 24817177
CID 1113743
CID 1113743
CID 20895554
CID 20895554
CID 71781216
CID 71781216
CID 1202818
CID 1202818
CID 166110707
CID 166110707
CID 166110878
CID 166110878
CID 1113741
CID 1113741
CID 16048547
CID 16048547
CID 16128355
CID 16128355
CID 16128356
CID 16128356

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide?
The IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide (CID 76615859) is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide.
What is the SMILES notation for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide?
The canonical SMILES for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=NO)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide?
The InChIKey is WXIHEJIGMZWQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F3N5O2/c1-11-15(21)16(19(22,23)24)26-29(11)10-14(30)28-8-6-18(7-9-28,17(25)27-31)12-2-4-13(20)5-3-12/h2-5,31H,6-10H2,1H3,(H2,25,27).
What are the key properties of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide?
1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide has a molecular weight of 478.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide is sourced from PubChem (CID 76615859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).