2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C28H29ClF3N5O4 — CID 68997402

IUPAC2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(=O)N2CCN(CCO)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN5O2.C2HF3O2/c1-18-24(19(2)32(29-18)23-7-6-22(17-28)25(27)16-23)15-20-4-3-5-21(14-20)26(34)31-10-8-30(9-11-31)12-13-33;3-2(4,5)1(6)7/h3-7,14,16,33H,8-13,15H2,1-2H3;(H,6,7)
InChIKeyBLZZMMDZRVPGMY-UHFFFAOYSA-N
MW592.02 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68997402) has the molecular formula C28H29ClF3N5O4 and a molecular weight of 592.02 g/mol. Its IUPAC name is 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID68997402
Molecular FormulaC28H29ClF3N5O4
Molecular Weight592.02 g/mol
Exact Mass591.19
IUPAC Name2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(=O)N2CCN(CCO)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN5O2.C2HF3O2/c1-18-24(19(2)32(29-18)23-7-6-22(17-28)25(27)16-23)15-20-4-3-5-21(14-20)26(34)31-10-8-30(9-11-31)12-13-33;3-2(4,5)1(6)7/h3-7,14,16,33H,8-13,15H2,1-2H3;(H,6,7)
InChIKeyBLZZMMDZRVPGMY-UHFFFAOYSA-N
XLogP3.99
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide
CID 87639133
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
CID 68969999
2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
CID 143769891
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 68997402) is 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(=O)N2CCN(CCO)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is BLZZMMDZRVPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2.C2HF3O2/c1-18-24(19(2)32(29-18)23-7-6-22(17-28)25(27)16-23)15-20-4-3-5-21(14-20)26(34)31-10-8-30(9-11-31)12-13-33;3-2(4,5)1(6)7/h3-7,14,16,33H,8-13,15H2,1-2H3;(H,6,7).
What are the key properties of 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 592.02 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68997402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).