N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide

C26H27ClF3N5O — CID 87639133

IUPACN-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CC(CN(C)C)CN(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H27ClF3N5O/c1-17-23(18(2)35(32-17)22-11-10-20(14-31)24(27)13-22)12-19(15-33(3)4)16-34(25(36)26(28,29)30)21-8-6-5-7-9-21/h5-11,13,19H,12,15-16H2,1-4H3
InChIKeyBPYUVOOJWNKXBL-UHFFFAOYSA-N
MW517.98 g/mol
LogP5.33
Rot. Bonds8

About N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide

N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide (PubChem CID 87639133) has the molecular formula C26H27ClF3N5O and a molecular weight of 517.98 g/mol. Its IUPAC name is N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide
PubChem CID87639133
Molecular FormulaC26H27ClF3N5O
Molecular Weight517.98 g/mol
Exact Mass517.19
IUPAC NameN-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CC(CN(C)C)CN(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H27ClF3N5O/c1-17-23(18(2)35(32-17)22-11-10-20(14-31)24(27)13-22)12-19(15-33(3)4)16-34(25(36)26(28,29)30)21-8-6-5-7-9-21/h5-11,13,19H,12,15-16H2,1-4H3
InChIKeyBPYUVOOJWNKXBL-UHFFFAOYSA-N
XLogP5.33
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
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
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
CID 143869310
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
CID 89143219
2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 57400048
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
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
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide
CID 91153957

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide?
The IUPAC name of N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide (CID 87639133) is N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide.
What is the SMILES notation for N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide?
The canonical SMILES for N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CC(CN(C)C)CN(C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide?
The InChIKey is BPYUVOOJWNKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O/c1-17-23(18(2)35(32-17)22-11-10-20(14-31)24(27)13-22)12-19(15-33(3)4)16-34(25(36)26(28,29)30)21-8-6-5-7-9-21/h5-11,13,19H,12,15-16H2,1-4H3.
What are the key properties of N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide?
N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide has a molecular weight of 517.98 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide is sourced from PubChem (CID 87639133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).