3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide

C19H22ClF2N5O3 — CID 118523131

IUPAC3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCCN1CCN(C(=O)Cn2cc(C(N)=O)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C19H22ClF2N5O3/c1-2-25-5-7-26(8-6-25)16(28)11-27-10-14(18(23)29)17(24-27)13-9-12(20)3-4-15(13)30-19(21)22/h3-4,9-10,19H,2,5-8,11H2,1H3,(H2,23,29)
InChIKeyWCTHGXJUWGNSNL-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.07
Rot. Bonds7

About 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide

3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 118523131) has the molecular formula C19H22ClF2N5O3 and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID118523131
Molecular FormulaC19H22ClF2N5O3
Molecular Weight441.87 g/mol
Exact Mass441.14
IUPAC Name3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCCN1CCN(C(=O)Cn2cc(C(N)=O)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C19H22ClF2N5O3/c1-2-25-5-7-26(8-6-25)16(28)11-27-10-14(18(23)29)17(24-27)13-9-12(20)3-4-15(13)30-19(21)22/h3-4,9-10,19H,2,5-8,11H2,1H3,(H2,23,29)
InChIKeyWCTHGXJUWGNSNL-UHFFFAOYSA-N
XLogP2.07
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172822546
1-(4-aminopiperidin-1-yl)-2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-ylpyrazol-1-yl]ethanone
CID 175197246
3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
CID 118526157
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-[methyl(dimethylidene)-λ6-sulfanyl]ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144963060
(E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide
CID 123369705
(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide
CID 118533879
(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 146254857
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 146201442
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522883
2-[bis(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
CID 155472409
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721
1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]piperidine-4-carboxylic acid
CID 118526136

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide (CID 118523131) is 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide is CCN1CCN(C(=O)Cn2cc(C(N)=O)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is WCTHGXJUWGNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5O3/c1-2-25-5-7-26(8-6-25)16(28)11-27-10-14(18(23)29)17(24-27)13-9-12(20)3-4-15(13)30-19(21)22/h3-4,9-10,19H,2,5-8,11H2,1H3,(H2,23,29).
What are the key properties of 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide?
3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118523131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).