N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide

C22H21ClN4O2 — CID 56531713

IUPACN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN4O2/c1-13-15-11-14(23)8-9-16(15)29-20(13)21(28)25-19-12-17(22(2,3)4)26-27(19)18-7-5-6-10-24-18/h5-12H,1-4H3,(H,25,28)
InChIKeyFZWZBBZZUGRBAA-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.53
Rot. Bonds3

About N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide

N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 56531713) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID56531713
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN4O2/c1-13-15-11-14(23)8-9-16(15)29-20(13)21(28)25-19-12-17(22(2,3)4)26-27(19)18-7-5-6-10-24-18/h5-12H,1-4H3,(H,25,28)
InChIKeyFZWZBBZZUGRBAA-UHFFFAOYSA-N
XLogP5.53
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2,4-dichlorobenzamide
CID 56531728
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 56551244
5-chloro-3-methyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40708349
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 56531341
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxybenzamide
CID 56531789
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-oxo-1H-quinoline-4-carboxamide
CID 56531739
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 56550411
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 56531464
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 56550345
2-bromo-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-fluorobenzamide
CID 56550955
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)hexa-2,4-dienamide
CID 72687232
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)propanamide
CID 99787256

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide (CID 56531713) is N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)oc2ccc(Cl)cc12.
What is the InChIKey of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is FZWZBBZZUGRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13-15-11-14(23)8-9-16(15)29-20(13)21(28)25-19-12-17(22(2,3)4)26-27(19)18-7-5-6-10-24-18/h5-12H,1-4H3,(H,25,28).
What are the key properties of N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide?
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56531713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).