N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

C19H22ClF3N6O2 — CID 127050658

IUPACN-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/CCCC(F)(F)F)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26)
InChIKeyOLVJICCLAJDEDD-UHFFFAOYSA-N
MW458.87 g/mol
LogP2.34
Rot. Bonds7

About N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (PubChem CID 127050658) has the molecular formula C19H22ClF3N6O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
PubChem CID127050658
Molecular FormulaC19H22ClF3N6O2
Molecular Weight458.87 g/mol
Exact Mass458.14
IUPAC NameN-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
SMILESCCN(C(=O)CO)C1CN(/C(=N/CCCC(F)(F)F)NC#N)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26)
InChIKeyOLVJICCLAJDEDD-UHFFFAOYSA-N
XLogP2.34
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-chlorophenyl)-2-[N'-[2-(3-chlorophenyl)ethyl]-N-cyanocarbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050657
N-[2-(N'-butyl-N-cyanocarbamimidoyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050934
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050971
N-[1-[[(3-Chloro-4-fluorophenyl)imino](cyanoamino)methyl]-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127051545
US10023539, Example 21
CID 121397036
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 11258870
5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
CID 87896784
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142680606
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988414
5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988422
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988436

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide (CID 127050658) is N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is CCN(C(=O)CO)C1CN(/C(=N/CCCC(F)(F)F)NC#N)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
The InChIKey is OLVJICCLAJDEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O2/c1-2-28(16(31)11-30)15-10-29(27-17(15)13-4-6-14(20)7-5-13)18(26-12-24)25-9-3-8-19(21,22)23/h4-7,15,30H,2-3,8-11H2,1H3,(H,25,26).
What are the key properties of N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide?
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide has a molecular weight of 458.87 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide is sourced from PubChem (CID 127050658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).