N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide

C22H24ClN5O2 — CID 56648509

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccn(CCC#N)n2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c1-21(2)19(26-18(29)17-8-11-28(27-17)10-5-9-24)22(3,4)20(21)30-15-7-6-14(13-25)16(23)12-15/h6-8,11-12,19-20H,5,10H2,1-4H3,(H,26,29)
InChIKeyPKZKNOIUSVWNMX-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.93
Rot. Bonds6

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide (PubChem CID 56648509) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide
PubChem CID56648509
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccn(CCC#N)n2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H24ClN5O2/c1-21(2)19(26-18(29)17-8-11-28(27-17)10-5-9-24)22(3,4)20(21)30-15-7-6-14(13-25)16(23)12-15/h6-8,11-12,19-20H,5,10H2,1-4H3,(H,26,29)
InChIKeyPKZKNOIUSVWNMX-UHFFFAOYSA-N
XLogP3.93
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]propoxy]-2-methoxycarbonylbenzoic acid
CID 134413937
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[methyl(propyl)amino]pyridine-3-carboxamide
CID 135296462
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-difluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 155321912
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide
CID 177295489

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide (CID 56648509) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide is CC1(C)C(NC(=O)c2ccn(CCC#N)n2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide?
The InChIKey is PKZKNOIUSVWNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-21(2)19(26-18(29)17-8-11-28(27-17)10-5-9-24)22(3,4)20(21)30-15-7-6-14(13-25)16(23)12-15/h6-8,11-12,19-20H,5,10H2,1-4H3,(H,26,29).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 56648509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).