N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide

C18H21ClF3N5O2 — CID 95744217

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide
SMILESCN(C)CCn1cc(NC(=O)CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H21ClF3N5O2/c1-26(2)7-8-27-11-13(10-23-27)25-17(29)6-5-16(28)24-12-3-4-15(19)14(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBZSBZWBRIQIAQC-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.47
Rot. Bonds8

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide (PubChem CID 95744217) has the molecular formula C18H21ClF3N5O2 and a molecular weight of 431.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide
PubChem CID95744217
Molecular FormulaC18H21ClF3N5O2
Molecular Weight431.85 g/mol
Exact Mass431.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide
SMILESCN(C)CCn1cc(NC(=O)CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H21ClF3N5O2/c1-26(2)7-8-27-11-13(10-23-27)25-17(29)6-5-16(28)24-12-3-4-15(19)14(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBZSBZWBRIQIAQC-UHFFFAOYSA-N
XLogP3.47
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 49087528
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N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
2-(2-chloro-4-fluorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]acetamide
CID 49088411
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,3-dimethyl-2-oxobutyl)butanediamide
CID 95753500
2,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088727
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CID 35295297
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl(methylsulfonyl)amino]propanamide
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N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
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N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide (CID 95744217) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide is CN(C)CCn1cc(NC(=O)CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide?
The InChIKey is BZSBZWBRIQIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O2/c1-26(2)7-8-27-11-13(10-23-27)25-17(29)6-5-16(28)24-12-3-4-15(19)14(9-12)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide has a molecular weight of 431.85 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]butanediamide is sourced from PubChem (CID 95744217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).